Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
6671 | 1jcp RC | 5138 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name
Start of MODEL 1
1 1H ACE 1 1H1 ACE 1 8.974 0.191 -2.988
2 2H ACE 1 2H1 ACE 1 9.693 1.563 -2.107
3 3H ACE 1 3H1 ACE 1 9.497 -0.001 -1.287
4 H ILE 2 H ILE 2 7.336 -0.721 -0.854
5 HA ILE 2 HA ILE 2 5.036 1.164 -1.182
6 HB ILE 2 HB ILE 2 3.635 -0.605 0.010
7 1HG1 ILE 2 1HG1 ILE 2 4.439 -3.024 -0.327
8 2HG1 ILE 2 2HG1 ILE 2 6.080 -2.435 -0.432
9 1HG2 ILE 2 1HG2 ILE 2 4.870 -1.333 -2.703
10 2HG2 ILE 2 2HG2 ILE 2 3.307 -1.903 -2.061
11 3HG2 ILE 2 3HG2 ILE 2 3.539 -0.187 -2.413
12 1HD1 ILE 2 1HD1 ILE 2 4.221 -2.009 2.019
13 2HD1 ILE 2 2HD1 ILE 2 5.380 -3.347 1.846
14 3HD1 ILE 2 3HD1 ILE 2 5.978 -1.685 1.959
15 H TRP 3 H TRP 3 4.061 2.290 0.294
16 HA TRP 3 HA TRP 3 5.155 2.389 3.151
17 1HB TRP 3 1HB TRP 3 4.737 4.934 1.501
18 2HB TRP 3 2HB TRP 3 5.238 4.828 3.175
19 HD1 TRP 3 HD TRP 3 7.689 2.984 3.330
20 HE1 TRP 3 1HE TRP 3 9.939 3.196 1.963
21 HE3 TRP 3 3HE TRP 3 5.798 5.859 -0.434
22 HZ2 TRP 3 2HZ TRP 3 10.600 4.451 -0.513
23 HZ3 TRP 3 3HZ TRP 3 7.266 6.461 -2.326
24 HH2 TRP 3 HH TRP 3 9.629 5.775 -2.365
25 H GLY 4 H GLY 4 3.445 1.920 4.302
26 1HA GLY 4 1HA GLY 4 1.303 2.485 5.420
27 2HA GLY 4 2HA GLY 4 0.826 3.452 4.052
28 H GLU 5 H GLU 5 1.515 -0.057 4.842
29 HA GLU 5 HA GLU 5 -1.054 -0.827 3.378
30 1HB GLU 5 1HB GLU 5 0.832 -0.956 1.793
31 2HB GLU 5 2HB GLU 5 1.741 -2.019 2.862
32 1HG GLU 5 1HG GLU 5 0.207 -3.879 2.500
33 2HG GLU 5 2HG GLU 5 -1.027 -2.829 1.807
34 H SER 6 H SER 6 -1.970 -1.124 5.368
35 HA SER 6 HA SER 6 -1.344 -3.749 6.738
36 1HB SER 6 1HB SER 6 0.042 -2.079 8.010
37 2HB SER 6 2HB SER 6 -1.403 -1.124 8.368
38 HG SER 6 HG SER 6 -0.878 -2.584 10.023
39 H GLY 7 H GLY 7 -3.251 -4.497 5.995
40 1HA GLY 7 1HA GLY 7 -5.576 -5.066 6.810
41 2HA GLY 7 2HA GLY 7 -5.842 -3.405 7.284
42 H LYS 8 H LYS 8 -5.662 -1.805 5.375
43 HA LYS 8 HA LYS 8 -7.660 -2.578 3.328
44 1HB LYS 8 1HB LYS 8 -7.472 -0.287 4.414
45 2HB LYS 8 2HB LYS 8 -5.977 0.000 3.531
46 1HG LYS 8 1HG LYS 8 -7.295 -0.252 1.337
47 2HG LYS 8 2HG LYS 8 -8.767 -0.486 2.280
48 1HD LYS 8 1HD LYS 8 -8.473 1.807 3.313
49 2HD LYS 8 2HD LYS 8 -6.971 2.028 2.409
50 1HE LYS 8 1HE LYS 8 -8.258 1.827 0.217
51 2HE LYS 8 2HE LYS 8 -9.764 1.620 1.122
52 1HZ LYS 8 1HZ LYS 8 -9.436 3.944 0.465
53 2HZ LYS 8 2HZ LYS 8 -9.401 3.842 2.111
54 3HZ LYS 8 3HZ LYS 8 -7.998 4.033 1.268
55 H LEU 9 H LEU 9 -7.328 -3.266 1.295
56 HA LEU 9 HA LEU 9 -4.575 -3.918 0.359
57 1HB LEU 9 1HB LEU 9 -6.653 -5.419 0.216
58 2HB LEU 9 2HB LEU 9 -7.251 -4.419 -1.086
59 HG LEU 9 HG LEU 9 -4.680 -6.158 -1.123
60 1HD1 LEU 9 1HD1 LEU 9 -6.794 -7.476 -1.067
61 2HD1 LEU 9 2HD1 LEU 9 -7.407 -6.596 -2.489
62 3HD1 LEU 9 3HD1 LEU 9 -5.973 -7.643 -2.629
63 1HD2 LEU 9 1HD2 LEU 9 -4.648 -5.785 -3.621
64 2HD2 LEU 9 2HD2 LEU 9 -5.931 -4.561 -3.462
65 3HD2 LEU 9 3HD2 LEU 9 -4.326 -4.290 -2.739
66 H ILE 10 H ILE 10 -3.715 -1.889 0.097
67 HA ILE 10 HA ILE 10 -4.123 -0.622 -2.628
68 HB ILE 10 HB ILE 10 -3.732 1.680 -1.529
69 1HG1 ILE 10 1HG1 ILE 10 -5.040 2.109 0.618
70 2HG1 ILE 10 2HG1 ILE 10 -4.991 0.394 0.966
71 1HG2 ILE 10 1HG2 ILE 10 -6.138 2.171 -1.490
72 2HG2 ILE 10 2HG2 ILE 10 -5.781 1.025 -2.791
73 3HG2 ILE 10 3HG2 ILE 10 -6.531 0.447 -1.284
74 1HD1 ILE 10 1HD1 ILE 10 -3.260 1.737 2.213
75 2HD1 ILE 10 2HD1 ILE 10 -2.480 0.514 1.191
76 3HD1 ILE 10 3HD1 ILE 10 -2.505 2.225 0.681
77 1HN DNP 11 H DNP 11 -2.343 -2.319 -2.610
78 HA DNP 11 HA DNP 11 0.355 -1.179 -1.708
79 1HB DNP 11 1HB DNP 11 -0.428 -4.015 -2.560
80 2HB DNP 11 2HB DNP 11 1.193 -3.515 -2.135
81 3HG DNP 11 HG DNP 11 -1.181 -3.527 -0.202
82 H THR 12 H THR 12 -0.458 0.372 -3.737
83 HA THR 12 HA THR 12 1.342 -0.466 -6.100
84 HB THR 12 HB THR 12 -1.237 1.190 -6.208
85 HG1 THR 12 1HG THR 12 -1.393 -1.109 -5.854
86 1HG2 THR 12 1HG2 THR 12 0.577 0.140 -8.489
87 2HG2 THR 12 2HG2 THR 12 -0.997 0.945 -8.691
88 3HG2 THR 12 3HG2 THR 12 0.382 1.852 -8.036
89 H THR 13 H THR 13 2.954 0.579 -4.344
90 HA THR 13 HA THR 13 3.244 3.537 -4.995
91 HB THR 13 HB THR 13 3.324 2.289 -2.171
92 HG1 THR 13 1HG THR 13 1.304 2.887 -3.247
93 1HG2 THR 13 1HG2 THR 13 3.717 4.599 -1.312
94 2HG2 THR 13 2HG2 THR 13 5.090 4.069 -2.305
95 3HG2 THR 13 3HG2 THR 13 3.900 5.218 -2.973
96 H ALA 14 H ALA 14 5.204 3.907 -5.708
97 HA ALA 14 HA ALA 14 7.455 1.853 -5.340
98 1HB ALA 14 1HB ALA 14 6.775 2.296 -7.704
99 2HB ALA 14 2HB ALA 14 7.111 4.035 -7.505
100 3HB ALA 14 3HB ALA 14 8.434 2.848 -7.403
101 HXT ALA 14 HC ALA 14 9.538 3.890 -3.619
Start of MODEL 2
1 1H ACE 1 1H1 ACE 1 7.530 -0.143 -2.614
2 2H ACE 1 2H1 ACE 1 6.551 1.065 -3.476
3 3H ACE 1 3H1 ACE 1 7.425 1.535 -1.997
4 H ILE 2 H ILE 2 6.821 -0.736 -0.461
5 HA ILE 2 HA ILE 2 3.784 -0.846 -0.216
6 HB ILE 2 HB ILE 2 4.008 -2.626 1.383
7 1HG1 ILE 2 1HG1 ILE 2 6.581 -3.825 1.021
8 2HG1 ILE 2 2HG1 ILE 2 6.965 -2.152 1.325
9 1HG2 ILE 2 1HG2 ILE 2 5.344 -3.316 -1.282
10 2HG2 ILE 2 2HG2 ILE 2 4.537 -4.454 -0.173
11 3HG2 ILE 2 3HG2 ILE 2 3.601 -3.175 -0.951
12 1HD1 ILE 2 1HD1 ILE 2 6.902 -3.440 3.449
13 2HD1 ILE 2 2HD1 ILE 2 5.580 -2.251 3.484
14 3HD1 ILE 2 3HD1 ILE 2 5.227 -3.962 3.139
15 H TRP 3 H TRP 3 2.981 0.768 0.870
16 HA TRP 3 HA TRP 3 4.226 1.662 3.523
17 1HB TRP 3 1HB TRP 3 3.141 3.681 1.499
18 2HB TRP 3 2HB TRP 3 3.774 4.013 3.098
19 HD1 TRP 3 HD TRP 3 6.604 2.547 3.114
20 HE1 TRP 3 1HE TRP 3 8.620 3.236 1.551
21 HE3 TRP 3 3HE TRP 3 3.804 4.965 -0.408
22 HZ2 TRP 3 2HZ TRP 3 8.774 4.657 -0.918
23 HZ3 TRP 3 3HZ TRP 3 4.951 5.991 -2.342
24 HH2 TRP 3 HH TRP 3 7.391 5.829 -2.601
25 H GLY 4 H GLY 4 2.713 1.010 4.879
26 1HA GLY 4 1HA GLY 4 0.591 0.902 6.046
27 2HA GLY 4 2HA GLY 4 -0.053 2.045 4.896
28 H GLU 5 H GLU 5 1.019 -1.444 4.830
29 HA GLU 5 HA GLU 5 -1.481 -2.098 3.144
30 1HB GLU 5 1HB GLU 5 0.653 -2.255 1.941
31 2HB GLU 5 2HB GLU 5 1.275 -3.446 3.081
32 1HG GLU 5 1HG GLU 5 -0.265 -5.157 2.308
33 2HG GLU 5 2HG GLU 5 -1.308 -3.990 1.505
34 H SER 6 H SER 6 -2.510 -2.068 5.204
35 HA SER 6 HA SER 6 -2.854 -4.837 6.328
36 1HB SER 6 1HB SER 6 -1.942 -2.540 8.190
37 2HB SER 6 2HB SER 6 -2.725 -4.017 8.759
38 HG SER 6 HG SER 6 -0.452 -4.097 7.081
39 H GLY 7 H GLY 7 -4.769 -4.562 5.224
40 1HA GLY 7 1HA GLY 7 -7.253 -4.318 5.853
41 2HA GLY 7 2HA GLY 7 -6.912 -2.741 6.547
42 H LYS 8 H LYS 8 -5.840 -1.166 4.950
43 HA LYS 8 HA LYS 8 -7.510 -0.990 2.462
44 1HB LYS 8 1HB LYS 8 -6.990 1.009 3.941
45 2HB LYS 8 2HB LYS 8 -5.296 0.904 3.477
46 1HG LYS 8 1HG LYS 8 -6.024 1.247 1.022
47 2HG LYS 8 2HG LYS 8 -7.684 1.439 1.583
48 1HD LYS 8 1HD LYS 8 -6.972 3.421 3.000
49 2HD LYS 8 2HD LYS 8 -5.302 3.206 2.459
50 1HE LYS 8 1HE LYS 8 -6.029 3.609 0.049
51 2HE LYS 8 2HE LYS 8 -7.697 3.838 0.592
52 1HZ LYS 8 1HZ LYS 8 -6.927 5.734 1.954
53 2HZ LYS 8 2HZ LYS 8 -5.374 5.520 1.449
54 3HZ LYS 8 3HZ LYS 8 -6.538 5.970 0.369
55 H LEU 9 H LEU 9 -6.883 -1.997 0.655
56 HA LEU 9 HA LEU 9 -4.117 -3.047 0.306
57 1HB LEU 9 1HB LEU 9 -6.312 -4.282 -0.189
58 2HB LEU 9 2HB LEU 9 -6.499 -3.309 -1.628
59 HG LEU 9 HG LEU 9 -4.234 -5.355 -1.058
60 1HD1 LEU 9 1HD1 LEU 9 -6.477 -6.387 -1.386
61 2HD1 LEU 9 2HD1 LEU 9 -6.666 -5.539 -2.940
62 3HD1 LEU 9 3HD1 LEU 9 -5.392 -6.766 -2.734
63 1HD2 LEU 9 1HD2 LEU 9 -3.652 -5.167 -3.510
64 2HD2 LEU 9 2HD2 LEU 9 -4.757 -3.781 -3.673
65 3HD2 LEU 9 3HD2 LEU 9 -3.306 -3.667 -2.645
66 H ILE 10 H ILE 10 -2.941 -1.160 0.133
67 HA ILE 10 HA ILE 10 -2.710 -0.049 -2.698
68 HB ILE 10 HB ILE 10 -2.018 2.178 -1.691
69 1HG1 ILE 10 1HG1 ILE 10 -3.350 2.975 0.340
70 2HG1 ILE 10 2HG1 ILE 10 -3.629 1.302 0.783
71 1HG2 ILE 10 1HG2 ILE 10 -4.298 3.096 -1.842
72 2HG2 ILE 10 2HG2 ILE 10 -4.074 1.825 -3.054
73 3HG2 ILE 10 3HG2 ILE 10 -5.007 1.483 -1.578
74 1HD1 ILE 10 1HD1 ILE 10 -1.729 2.410 2.040
75 2HD1 ILE 10 2HD1 ILE 10 -1.165 0.981 1.155
76 3HD1 ILE 10 3HD1 ILE 10 -0.833 2.614 0.517
77 1HN DNP 11 H DNP 11 -1.412 -2.112 -2.320
78 HA DNP 11 HA DNP 11 1.247 -1.771 -1.057
79 1HB DNP 11 1HB DNP 11 0.176 -4.063 -2.805
80 2HB DNP 11 2HB DNP 11 1.703 -4.106 -1.953
81 3HG DNP 11 HG DNP 11 -1.020 -3.852 -0.559
82 H THR 12 H THR 12 0.234 -1.120 -4.328
83 HA THR 12 HA THR 12 3.163 -1.031 -5.304
84 HB THR 12 HB THR 12 0.605 -1.066 -6.981
85 HG1 THR 12 1HG THR 12 1.234 -3.006 -5.873
86 1HG2 THR 12 1HG2 THR 12 3.576 -1.244 -7.837
87 2HG2 THR 12 2HG2 THR 12 2.166 -1.467 -8.899
88 3HG2 THR 12 3HG2 THR 12 2.487 0.124 -8.180
89 H THR 13 H THR 13 3.152 0.988 -3.691
90 HA THR 13 HA THR 13 1.979 3.465 -5.056
91 HB THR 13 HB THR 13 2.658 3.134 -2.068
92 HG1 THR 13 1HG THR 13 0.480 2.938 -1.815
93 1HG2 THR 13 1HG2 THR 13 1.272 5.178 -1.776
94 2HG2 THR 13 2HG2 THR 13 2.638 5.542 -2.851
95 3HG2 THR 13 3HG2 THR 13 1.011 5.303 -3.534
96 H ALA 14 H ALA 14 3.433 4.706 -5.975
97 HA ALA 14 HA ALA 14 6.335 4.830 -4.943
98 1HB ALA 14 1HB ALA 14 5.429 4.829 -7.902
99 2HB ALA 14 2HB ALA 14 7.096 5.024 -7.308
100 3HB ALA 14 3HB ALA 14 6.242 3.490 -7.053
101 HXT ALA 14 HC ALA 14 5.988 8.176 -4.657
Start of MODEL 3
1 1H ACE 1 1H1 ACE 1 9.087 -1.092 -3.822
2 2H ACE 1 2H1 ACE 1 9.515 -1.305 -2.109
3 3H ACE 1 3H1 ACE 1 8.981 -2.710 -3.084
4 H ILE 2 H ILE 2 7.632 -2.568 -0.945
5 HA ILE 2 HA ILE 2 4.892 -1.624 -1.733
6 HB ILE 2 HB ILE 2 4.077 -2.829 0.373
7 1HG1 ILE 2 1HG1 ILE 2 5.385 -4.880 1.037
8 2HG1 ILE 2 2HG1 ILE 2 6.834 -4.196 0.330
9 1HG2 ILE 2 1HG2 ILE 2 5.302 -4.488 -1.902
10 2HG2 ILE 2 2HG2 ILE 2 3.966 -4.981 -0.831
11 3HG2 ILE 2 3HG2 ILE 2 3.743 -3.632 -1.952
12 1HD1 ILE 2 1HD1 ILE 2 5.250 -2.847 2.631
13 2HD1 ILE 2 2HD1 ILE 2 6.578 -4.002 2.883
14 3HD1 ILE 2 3HD1 ILE 2 6.911 -2.456 2.093
15 H TRP 3 H TRP 3 4.117 0.235 -1.272
16 HA TRP 3 HA TRP 3 4.892 1.683 1.303
17 1HB TRP 3 1HB TRP 3 4.965 3.080 -1.417
18 2HB TRP 3 2HB TRP 3 5.246 3.818 0.144
19 HD1 TRP 3 HD TRP 3 7.429 2.116 1.535
20 HE1 TRP 3 1HE TRP 3 9.863 1.655 0.616
21 HE3 TRP 3 3HE TRP 3 6.360 2.988 -3.374
22 HZ2 TRP 3 2HZ TRP 3 10.977 1.640 -2.009
23 HZ3 TRP 3 3HZ TRP 3 8.120 2.641 -5.057
24 HH2 TRP 3 HH TRP 3 10.397 1.977 -4.391
25 H GLY 4 H GLY 4 3.021 1.955 2.253
26 1HA GLY 4 1HA GLY 4 0.964 3.541 2.313
27 2HA GLY 4 2HA GLY 4 0.537 2.978 0.723
28 H GLU 5 H GLU 5 1.232 1.477 3.992
29 HA GLU 5 HA GLU 5 -1.181 -0.352 3.521
30 1HB GLU 5 1HB GLU 5 1.586 -0.921 4.640
31 2HB GLU 5 2HB GLU 5 0.297 -1.540 5.614
32 1HG GLU 5 1HG GLU 5 0.584 -3.325 4.299
33 2HG GLU 5 2HG GLU 5 -0.764 -2.582 3.485
34 H SER 6 H SER 6 -2.864 0.271 4.583
35 HA SER 6 HA SER 6 -2.837 0.475 7.505
36 1HB SER 6 1HB SER 6 -3.428 3.109 5.979
37 2HB SER 6 2HB SER 6 -4.008 2.821 7.621
38 HG SER 6 HG SER 6 -1.292 2.453 6.960
39 H GLY 7 H GLY 7 -4.211 -1.272 7.186
40 1HA GLY 7 1HA GLY 7 -6.516 -2.064 7.502
41 2HA GLY 7 2HA GLY 7 -7.161 -0.576 6.843
42 H LYS 8 H LYS 8 -6.733 -0.253 4.490
43 HA LYS 8 HA LYS 8 -7.574 -2.694 2.934
44 1HB LYS 8 1HB LYS 8 -8.670 -0.425 2.642
45 2HB LYS 8 2HB LYS 8 -7.164 0.223 2.004
46 1HG LYS 8 1HG LYS 8 -7.301 -1.460 0.081
47 2HG LYS 8 2HG LYS 8 -8.816 -2.071 0.749
48 1HD LYS 8 1HD LYS 8 -9.857 0.246 0.465
49 2HD LYS 8 2HD LYS 8 -8.323 0.844 -0.143
50 1HE LYS 8 1HE LYS 8 -9.682 0.480 -2.079
51 2HE LYS 8 2HE LYS 8 -8.455 -0.782 -2.108
52 1HZ LYS 8 1HZ LYS 8 -11.271 -1.137 -1.142
53 2HZ LYS 8 2HZ LYS 8 -10.677 -1.675 -2.584
54 3HZ LYS 8 3HZ LYS 8 -10.135 -2.331 -1.171
55 H LEU 9 H LEU 9 -6.253 -3.838 1.619
56 HA LEU 9 HA LEU 9 -3.319 -3.307 1.645
57 1HB LEU 9 1HB LEU 9 -4.370 -5.610 1.968
58 2HB LEU 9 2HB LEU 9 -4.937 -5.558 0.327
59 HG LEU 9 HG LEU 9 -2.166 -5.165 -0.070
60 1HD1 LEU 9 1HD1 LEU 9 -1.618 -5.587 2.370
61 2HD1 LEU 9 2HD1 LEU 9 -2.395 -7.187 2.266
62 3HD1 LEU 9 3HD1 LEU 9 -0.942 -6.841 1.314
63 1HD2 LEU 9 1HD2 LEU 9 -3.606 -6.739 -1.350
64 2HD2 LEU 9 2HD2 LEU 9 -2.107 -7.529 -0.826
65 3HD2 LEU 9 3HD2 LEU 9 -3.636 -7.872 0.024
66 H ILE 10 H ILE 10 -3.331 -1.353 0.536
67 HA ILE 10 HA ILE 10 -2.981 -1.619 -2.482
68 HB ILE 10 HB ILE 10 -3.854 0.788 -2.685
69 1HG1 ILE 10 1HG1 ILE 10 -5.936 1.323 -1.294
70 2HG1 ILE 10 2HG1 ILE 10 -5.404 0.163 -0.098
71 1HG2 ILE 10 1HG2 ILE 10 -6.127 0.006 -3.249
72 2HG2 ILE 10 2HG2 ILE 10 -4.925 -1.205 -3.718
73 3HG2 ILE 10 3HG2 ILE 10 -5.907 -1.456 -2.255
74 1HD1 ILE 10 1HD1 ILE 10 -4.871 2.556 0.489
75 2HD1 ILE 10 2HD1 ILE 10 -3.379 1.599 0.380
76 3HD1 ILE 10 3HD1 ILE 10 -3.839 2.701 -0.949
77 1HN DNP 11 H DNP 11 -0.930 -2.132 -1.229
78 HA DNP 11 HA DNP 11 0.710 0.280 -0.440
79 1HB DNP 11 1HB DNP 11 1.465 -2.687 -0.390
80 2HB DNP 11 2HB DNP 11 2.398 -1.335 0.249
81 3HG DNP 11 HG DNP 11 -0.245 -1.330 1.530
82 H THR 12 H THR 12 0.415 0.985 -2.957
83 HA THR 12 HA THR 12 2.633 -0.209 -4.652
84 HB THR 12 HB THR 12 0.394 1.744 -5.412
85 HG1 THR 12 1HG THR 12 -0.141 -0.449 -4.839
86 1HG2 THR 12 1HG2 THR 12 2.386 0.202 -7.212
87 2HG2 THR 12 2HG2 THR 12 0.988 1.150 -7.774
88 3HG2 THR 12 3HG2 THR 12 2.354 1.970 -6.988
89 H THR 13 H THR 13 1.662 3.243 -4.472
90 HA THR 13 HA THR 13 4.397 3.975 -3.362
91 HB THR 13 HB THR 13 3.317 5.099 -6.013
92 HG1 THR 13 1HG THR 13 4.357 2.974 -5.898
93 1HG2 THR 13 1HG2 THR 13 5.511 6.305 -6.154
94 2HG2 THR 13 2HG2 THR 13 4.580 6.881 -4.753
95 3HG2 THR 13 3HG2 THR 13 5.945 5.755 -4.514
96 H ALA 14 H ALA 14 3.908 5.071 -1.625
97 HA ALA 14 HA ALA 14 1.354 6.675 -1.352
98 1HB ALA 14 1HB ALA 14 1.995 6.828 1.056
99 2HB ALA 14 2HB ALA 14 2.003 5.148 0.493
100 3HB ALA 14 3HB ALA 14 3.543 6.011 0.726
101 HXT ALA 14 HC ALA 14 2.628 9.763 -1.949
Start of MODEL 4
1 1H ACE 1 1H1 ACE 1 8.819 -3.112 -3.302
2 2H ACE 1 2H1 ACE 1 9.039 -1.470 -3.956
3 3H ACE 1 3H1 ACE 1 9.450 -1.801 -2.257
4 H ILE 2 H ILE 2 7.482 -2.986 -1.154
5 HA ILE 2 HA ILE 2 4.818 -1.802 -1.883
6 HB ILE 2 HB ILE 2 3.909 -3.070 0.144
7 1HG1 ILE 2 1HG1 ILE 2 5.059 -5.252 0.680
8 2HG1 ILE 2 2HG1 ILE 2 6.557 -4.636 0.016
9 1HG2 ILE 2 1HG2 ILE 2 5.013 -4.674 -2.230
10 2HG2 ILE 2 2HG2 ILE 2 3.641 -5.130 -1.189
11 3HG2 ILE 2 3HG2 ILE 2 3.523 -3.701 -2.223
12 1HD1 ILE 2 1HD1 ILE 2 5.066 -3.315 2.396
13 2HD1 ILE 2 2HD1 ILE 2 6.306 -4.578 2.576
14 3HD1 ILE 2 3HD1 ILE 2 6.753 -3.015 1.882
15 H TRP 3 H TRP 3 4.160 0.065 -1.291
16 HA TRP 3 HA TRP 3 5.052 1.297 1.356
17 1HB TRP 3 1HB TRP 3 5.193 2.852 -1.276
18 2HB TRP 3 2HB TRP 3 5.534 3.473 0.322
19 HD1 TRP 3 HD TRP 3 7.615 1.559 1.582
20 HE1 TRP 3 1HE TRP 3 10.004 0.991 0.607
21 HE3 TRP 3 3HE TRP 3 6.552 2.759 -3.256
22 HZ2 TRP 3 2HZ TRP 3 11.086 1.045 -2.031
23 HZ3 TRP 3 3HZ TRP 3 8.266 2.388 -4.981
24 HH2 TRP 3 HH TRP 3 10.502 1.543 -4.384
25 H GLY 4 H GLY 4 3.214 1.648 2.346
26 1HA GLY 4 1HA GLY 4 1.260 3.351 2.512
27 2HA GLY 4 2HA GLY 4 0.788 2.900 0.900
28 H GLU 5 H GLU 5 1.407 1.165 4.063
29 HA GLU 5 HA GLU 5 -1.137 -0.455 3.512
30 1HB GLU 5 1HB GLU 5 1.597 -1.300 4.538
31 2HB GLU 5 2HB GLU 5 0.275 -1.896 5.483
32 1HG GLU 5 1HG GLU 5 0.413 -3.594 4.039
33 2HG GLU 5 2HG GLU 5 -0.880 -2.695 3.297
34 H SER 6 H SER 6 -2.752 0.204 4.648
35 HA SER 6 HA SER 6 -2.671 0.196 7.575
36 1HB SER 6 1HB SER 6 -3.090 2.970 6.252
37 2HB SER 6 2HB SER 6 -3.669 2.605 7.879
38 HG SER 6 HG SER 6 -0.995 2.098 7.143
39 H GLY 7 H GLY 7 -4.170 -1.421 7.159
40 1HA GLY 7 1HA GLY 7 -6.524 -2.066 7.460
41 2HA GLY 7 2HA GLY 7 -7.067 -0.495 6.912
42 H LYS 8 H LYS 8 -6.645 -0.044 4.580
43 HA LYS 8 HA LYS 8 -7.660 -2.314 2.874
44 1HB LYS 8 1HB LYS 8 -8.613 0.034 2.753
45 2HB LYS 8 2HB LYS 8 -7.075 0.628 2.137
46 1HG LYS 8 1HG LYS 8 -7.339 -0.911 0.109
47 2HG LYS 8 2HG LYS 8 -8.883 -1.468 0.756
48 1HD LYS 8 1HD LYS 8 -9.774 0.926 0.642
49 2HD LYS 8 2HD LYS 8 -8.211 1.463 0.050
50 1HE LYS 8 1HE LYS 8 -9.613 1.315 -1.884
51 2HE LYS 8 2HE LYS 8 -8.472 -0.019 -2.014
52 1HZ LYS 8 1HZ LYS 8 -11.294 -0.253 -1.029
53 2HZ LYS 8 2HZ LYS 8 -10.753 -0.733 -2.512
54 3HZ LYS 8 3HZ LYS 8 -10.240 -1.514 -1.152
55 H LEU 9 H LEU 9 -6.416 -3.460 1.492
56 HA LEU 9 HA LEU 9 -3.458 -3.093 1.503
57 1HB LEU 9 1HB LEU 9 -4.628 -5.350 1.719
58 2HB LEU 9 2HB LEU 9 -5.211 -5.180 0.092
59 HG LEU 9 HG LEU 9 -2.429 -4.915 -0.327
60 1HD1 LEU 9 1HD1 LEU 9 -1.871 -5.492 2.080
61 2HD1 LEU 9 2HD1 LEU 9 -2.734 -7.041 1.906
62 3HD1 LEU 9 3HD1 LEU 9 -1.277 -6.723 0.950
63 1HD2 LEU 9 1HD2 LEU 9 -3.967 -6.342 -1.663
64 2HD2 LEU 9 2HD2 LEU 9 -2.506 -7.236 -1.203
65 3HD2 LEU 9 3HD2 LEU 9 -4.039 -7.542 -0.348
66 H ILE 10 H ILE 10 -3.358 -1.093 0.500
67 HA ILE 10 HA ILE 10 -3.074 -1.210 -2.536
68 HB ILE 10 HB ILE 10 -3.787 1.256 -2.587
69 1HG1 ILE 10 1HG1 ILE 10 -5.806 1.847 -1.129
70 2HG1 ILE 10 2HG1 ILE 10 -5.335 0.590 -0.009
71 1HG2 ILE 10 1HG2 ILE 10 -6.117 0.659 -3.149
72 2HG2 ILE 10 2HG2 ILE 10 -5.005 -0.600 -3.708
73 3HG2 ILE 10 3HG2 ILE 10 -5.978 -0.869 -2.243
74 1HD1 ILE 10 1HD1 ILE 10 -4.634 2.906 0.697
75 2HD1 ILE 10 2HD1 ILE 10 -3.212 1.859 0.510
76 3HD1 ILE 10 3HD1 ILE 10 -3.614 3.061 -0.750
77 1HN DNP 11 H DNP 11 -1.046 -1.932 -1.354
78 HA DNP 11 HA DNP 11 0.764 0.316 -0.461
79 1HB DNP 11 1HB DNP 11 1.320 -2.694 -0.594
80 2HB DNP 11 2HB DNP 11 2.343 -1.448 0.118
81 3HG DNP 11 HG DNP 11 -0.277 -1.343 1.431
82 H THR 12 H THR 12 0.440 1.133 -2.963
83 HA THR 12 HA THR 12 2.577 -0.064 -4.734
84 HB THR 12 HB THR 12 0.510 2.120 -5.335
85 HG1 THR 12 1HG THR 12 -0.390 0.380 -6.527
86 1HG2 THR 12 1HG2 THR 12 2.332 0.513 -7.256
87 2HG2 THR 12 2HG2 THR 12 1.032 1.631 -7.738
88 3HG2 THR 12 3HG2 THR 12 2.477 2.257 -6.919
89 H THR 13 H THR 13 1.928 3.443 -4.412
90 HA THR 13 HA THR 13 4.666 3.882 -3.162
91 HB THR 13 HB THR 13 3.837 5.171 -5.827
92 HG1 THR 13 1HG THR 13 4.660 2.945 -5.717
93 1HG2 THR 13 1HG2 THR 13 6.144 6.153 -5.819
94 2HG2 THR 13 2HG2 THR 13 5.204 6.779 -4.446
95 3HG2 THR 13 3HG2 THR 13 6.436 5.515 -4.181
96 H ALA 14 H ALA 14 3.635 4.474 -1.327
97 HA ALA 14 HA ALA 14 2.555 7.294 -1.230
98 1HB ALA 14 1HB ALA 14 0.495 6.647 0.068
99 2HB ALA 14 2HB ALA 14 0.454 5.971 -1.572
100 3HB ALA 14 3HB ALA 14 0.850 4.922 -0.192
101 HXT ALA 14 HC ALA 14 4.322 7.469 1.642
Start of MODEL 5
1 1H ACE 1 1H1 ACE 1 4.098 1.197 10.252
2 2H ACE 1 2H1 ACE 1 4.990 1.346 8.716
3 3H ACE 1 3H1 ACE 1 3.467 2.240 8.939
4 H ILE 2 H ILE 2 1.640 0.661 9.698
5 HA ILE 2 HA ILE 2 1.702 -2.017 8.335
6 HB ILE 2 HB ILE 2 -0.656 -2.342 9.223
7 1HG1 ILE 2 1HG1 ILE 2 -1.216 -1.197 11.407
8 2HG1 ILE 2 2HG1 ILE 2 -0.040 0.053 11.068
9 1HG2 ILE 2 1HG2 ILE 2 1.628 -2.082 11.262
10 2HG2 ILE 2 2HG2 ILE 2 0.180 -3.106 11.421
11 3HG2 ILE 2 3HG2 ILE 2 1.363 -3.446 10.151
12 1HD1 ILE 2 1HD1 ILE 2 -2.491 0.631 10.583
13 2HD1 ILE 2 2HD1 ILE 2 -1.431 0.902 9.194
14 3HD1 ILE 2 3HD1 ILE 2 -2.481 -0.544 9.247
15 H TRP 3 H TRP 3 0.859 -2.520 6.509
16 HA TRP 3 HA TRP 3 -0.914 -0.574 4.974
17 1HB TRP 3 1HB TRP 3 1.613 -1.761 3.694
18 2HB TRP 3 2HB TRP 3 0.431 -0.733 2.922
19 HD1 TRP 3 HD TRP 3 0.141 1.815 4.606
20 HE1 TRP 3 1HE TRP 3 2.080 3.477 5.285
21 HE3 TRP 3 3HE TRP 3 3.950 -1.525 4.066
22 HZ2 TRP 3 2HZ TRP 3 4.904 3.159 5.553
23 HZ3 TRP 3 3HZ TRP 3 6.251 -0.810 4.613
24 HH2 TRP 3 HH TRP 3 6.722 1.493 5.344
25 H GLY 4 H GLY 4 -2.599 -1.771 4.466
26 1HA GLY 4 1HA GLY 4 -2.704 -4.726 4.263
27 2HA GLY 4 2HA GLY 4 -4.002 -3.615 3.906
28 H GLU 5 H GLU 5 -1.086 -5.152 2.399
29 HA GLU 5 HA GLU 5 -1.665 -4.043 -0.237
30 1HB GLU 5 1HB GLU 5 0.513 -5.685 0.926
31 2HB GLU 5 2HB GLU 5 0.026 -6.375 -0.586
32 1HG GLU 5 1HG GLU 5 1.659 -4.907 -1.242
33 2HG GLU 5 2HG GLU 5 0.192 -4.062 -1.685
34 H SER 6 H SER 6 -3.416 -4.486 -1.251
35 HA SER 6 HA SER 6 -3.895 -7.190 -2.367
36 1HB SER 6 1HB SER 6 -5.139 -7.414 -0.168
37 2HB SER 6 2HB SER 6 -6.124 -6.004 -0.565
38 HG SER 6 HG SER 6 -5.941 -8.448 -2.013
39 H GLY 7 H GLY 7 -3.531 -6.171 -4.292
40 1HA GLY 7 1HA GLY 7 -4.770 -5.390 -6.340
41 2HA GLY 7 2HA GLY 7 -5.758 -4.325 -5.372
42 H LYS 8 H LYS 8 -4.048 -2.820 -3.931
43 HA LYS 8 HA LYS 8 -2.977 -0.965 -5.907
44 1HB LYS 8 1HB LYS 8 -2.270 0.473 -4.096
45 2HB LYS 8 2HB LYS 8 -3.927 -0.057 -3.947
46 1HG LYS 8 1HG LYS 8 -3.237 -1.689 -2.119
47 2HG LYS 8 2HG LYS 8 -1.567 -1.136 -2.262
48 1HD LYS 8 1HD LYS 8 -2.249 1.209 -1.629
49 2HD LYS 8 2HD LYS 8 -3.937 0.734 -1.625
50 1HE LYS 8 1HE LYS 8 -3.332 0.822 0.665
51 2HE LYS 8 2HE LYS 8 -3.474 -0.896 0.299
52 1HZ LYS 8 1HZ LYS 8 -1.459 -0.379 1.589
53 2HZ LYS 8 2HZ LYS 8 -1.023 -0.992 0.126
54 3HZ LYS 8 3HZ LYS 8 -0.897 0.630 0.409
55 H LEU 9 H LEU 9 -1.139 -0.857 -6.878
56 HA LEU 9 HA LEU 9 1.085 -2.712 -6.354
57 1HB LEU 9 1HB LEU 9 2.066 -2.000 -8.378
58 2HB LEU 9 2HB LEU 9 0.376 -2.286 -8.596
59 HG LEU 9 HG LEU 9 1.130 -0.518 -9.985
60 1HD1 LEU 9 1HD1 LEU 9 -0.514 1.251 -9.632
61 2HD1 LEU 9 2HD1 LEU 9 -1.232 -0.300 -9.152
62 3HD1 LEU 9 3HD1 LEU 9 -0.676 0.852 -7.908
63 1HD2 LEU 9 1HD2 LEU 9 3.061 0.369 -8.641
64 2HD2 LEU 9 2HD2 LEU 9 2.044 1.647 -9.336
65 3HD2 LEU 9 3HD2 LEU 9 1.917 1.261 -7.607
66 H ILE 10 H ILE 10 0.704 -0.069 -4.542
67 HA ILE 10 HA ILE 10 3.619 0.204 -4.070
68 HB ILE 10 HB ILE 10 3.340 2.038 -5.579
69 1HG1 ILE 10 1HG1 ILE 10 4.251 3.912 -4.213
70 2HG1 ILE 10 2HG1 ILE 10 3.767 3.110 -2.727
71 1HG2 ILE 10 1HG2 ILE 10 0.939 2.660 -5.295
72 2HG2 ILE 10 2HG2 ILE 10 1.293 3.371 -3.702
73 3HG2 ILE 10 3HG2 ILE 10 2.004 4.070 -5.175
74 1HD1 ILE 10 1HD1 ILE 10 6.226 2.818 -3.279
75 2HD1 ILE 10 2HD1 ILE 10 5.403 1.251 -3.161
76 3HD1 ILE 10 3HD1 ILE 10 5.789 1.930 -4.763
77 1HN DNP 11 H DNP 11 3.598 -0.533 -1.942
78 HA DNP 11 HA DNP 11 1.287 -0.273 -0.146
79 1HB DNP 11 1HB DNP 11 4.074 -1.424 0.327
80 2HB DNP 11 2HB DNP 11 2.774 -1.474 1.492
81 3HG DNP 11 HG DNP 11 3.005 -3.201 -0.920
82 H THR 12 H THR 12 1.466 2.283 -0.420
83 HA THR 12 HA THR 12 2.641 3.327 2.187
84 HB THR 12 HB THR 12 2.829 4.758 -0.539
85 HG1 THR 12 1HG THR 12 5.067 4.509 -0.085
86 1HG2 THR 12 1HG2 THR 12 4.231 6.438 0.689
87 2HG2 THR 12 2HG2 THR 12 2.587 6.410 1.357
88 3HG2 THR 12 3HG2 THR 12 3.916 5.609 2.233
89 H THR 13 H THR 13 0.713 4.951 -0.384
90 HA THR 13 HA THR 13 -1.686 4.997 1.520
91 HB THR 13 HB THR 13 -2.342 7.154 0.453
92 HG1 THR 13 1HG THR 13 -1.263 7.369 -1.347
93 1HG2 THR 13 1HG2 THR 13 -1.203 7.185 2.683
94 2HG2 THR 13 2HG2 THR 13 0.384 7.290 1.879
95 3HG2 THR 13 3HG2 THR 13 -0.791 8.616 1.709
96 H ALA 14 H ALA 14 -1.184 5.494 -2.020
97 HA ALA 14 HA ALA 14 -3.165 3.270 -2.596
98 1HB ALA 14 1HB ALA 14 -4.641 5.285 -2.383
99 2HB ALA 14 2HB ALA 14 -3.674 6.155 -3.599
100 3HB ALA 14 3HB ALA 14 -4.598 4.704 -4.059
101 HXT ALA 14 HC ALA 14 -0.787 4.928 -5.447
Start of MODEL 6
1 1H ACE 1 1H1 ACE 1 3.782 2.948 8.441
2 2H ACE 1 2H1 ACE 1 4.338 2.036 9.878
3 3H ACE 1 3H1 ACE 1 5.186 1.862 8.320
4 H ILE 2 H ILE 2 1.823 1.708 9.467
5 HA ILE 2 HA ILE 2 1.533 -1.121 8.498
6 HB ILE 2 HB ILE 2 -0.817 -1.038 9.465
7 1HG1 ILE 2 1HG1 ILE 2 -1.162 0.455 11.476
8 2HG1 ILE 2 2HG1 ILE 2 0.138 1.498 10.941
9 1HG2 ILE 2 1HG2 ILE 2 1.555 -0.772 11.401
10 2HG2 ILE 2 2HG2 ILE 2 0.004 -1.584 11.732
11 3HG2 ILE 2 3HG2 ILE 2 1.093 -2.236 10.500
12 1HD1 ILE 2 1HD1 ILE 2 -2.249 2.290 10.431
13 2HD1 ILE 2 2HD1 ILE 2 -1.214 2.245 8.998
14 3HD1 ILE 2 3HD1 ILE 2 -2.419 0.952 9.270
15 H TRP 3 H TRP 3 0.627 -1.764 6.753
16 HA TRP 3 HA TRP 3 -1.010 0.118 5.003
17 1HB TRP 3 1HB TRP 3 1.375 -1.439 3.852
18 2HB TRP 3 2HB TRP 3 0.270 -0.413 2.973
19 HD1 TRP 3 HD TRP 3 0.254 2.344 4.328
20 HE1 TRP 3 1HE TRP 3 2.354 3.891 4.746
21 HE3 TRP 3 3HE TRP 3 3.733 -1.375 4.134
22 HZ2 TRP 3 2HZ TRP 3 5.148 3.351 4.986
23 HZ3 TRP 3 3HZ TRP 3 6.106 -0.811 4.527
24 HH2 TRP 3 HH TRP 3 6.804 1.513 4.946
25 H GLY 4 H GLY 4 -2.800 -0.989 4.667
26 1HA GLY 4 1HA GLY 4 -3.142 -3.931 4.829
27 2HA GLY 4 2HA GLY 4 -4.358 -2.769 4.361
28 H GLU 5 H GLU 5 -1.585 -4.672 3.004
29 HA GLU 5 HA GLU 5 -2.133 -3.846 0.268
30 1HB GLU 5 1HB GLU 5 -0.078 -5.525 1.596
31 2HB GLU 5 2HB GLU 5 -0.643 -6.335 0.174
32 1HG GLU 5 1HG GLU 5 1.103 -5.090 -0.641
33 2HG GLU 5 2HG GLU 5 -0.296 -4.192 -1.185
34 H SER 6 H SER 6 -3.874 -4.279 -0.747
35 HA SER 6 HA SER 6 -4.618 -7.057 -1.477
36 1HB SER 6 1HB SER 6 -5.904 -6.864 0.679
37 2HB SER 6 2HB SER 6 -6.705 -5.397 0.110
38 HG SER 6 HG SER 6 -7.591 -6.622 -1.591
39 H GLY 7 H GLY 7 -4.143 -6.388 -3.526
40 1HA GLY 7 1HA GLY 7 -5.228 -5.759 -5.695
41 2HA GLY 7 2HA GLY 7 -6.132 -4.484 -4.915
42 H LYS 8 H LYS 8 -4.309 -2.973 -3.618
43 HA LYS 8 HA LYS 8 -3.019 -1.494 -5.774
44 1HB LYS 8 1HB LYS 8 -2.219 0.092 -4.123
45 2HB LYS 8 2HB LYS 8 -3.921 -0.267 -3.972
46 1HG LYS 8 1HG LYS 8 -3.407 -1.753 -1.949
47 2HG LYS 8 2HG LYS 8 -1.705 -1.304 -2.078
48 1HD LYS 8 1HD LYS 8 -2.291 1.129 -1.732
49 2HD LYS 8 2HD LYS 8 -3.998 0.734 -1.753
50 1HE LYS 8 1HE LYS 8 -3.496 1.038 0.538
51 2HE LYS 8 2HE LYS 8 -3.681 -0.703 0.354
52 1HZ LYS 8 1HZ LYS 8 -1.228 -0.890 0.308
53 2HZ LYS 8 2HZ LYS 8 -1.059 0.749 0.418
54 3HZ LYS 8 3HZ LYS 8 -1.707 -0.105 1.673
55 H LEU 9 H LEU 9 -1.188 -1.793 -6.727
56 HA LEU 9 HA LEU 9 0.847 -3.709 -5.816
57 1HB LEU 9 1HB LEU 9 1.931 -3.462 -7.897
58 2HB LEU 9 2HB LEU 9 0.225 -3.633 -8.120
59 HG LEU 9 HG LEU 9 1.171 -2.218 -9.773
60 1HD1 LEU 9 1HD1 LEU 9 -0.315 -0.281 -9.802
61 2HD1 LEU 9 2HD1 LEU 9 -1.179 -1.655 -9.084
62 3HD1 LEU 9 3HD1 LEU 9 -0.550 -0.350 -8.043
63 1HD2 LEU 9 1HD2 LEU 9 3.144 -1.271 -8.532
64 2HD2 LEU 9 2HD2 LEU 9 2.264 -0.058 -9.485
65 3HD2 LEU 9 3HD2 LEU 9 2.062 -0.112 -7.721
66 H ILE 10 H ILE 10 0.678 -0.723 -4.578
67 HA ILE 10 HA ILE 10 3.606 -0.626 -4.043
68 HB ILE 10 HB ILE 10 3.494 0.945 -5.837
69 1HG1 ILE 10 1HG1 ILE 10 4.546 2.935 -4.773
70 2HG1 ILE 10 2HG1 ILE 10 3.968 2.441 -3.189
71 1HG2 ILE 10 1HG2 ILE 10 1.129 1.799 -5.681
72 2HG2 ILE 10 2HG2 ILE 10 1.579 2.759 -4.250
73 3HG2 ILE 10 3HG2 ILE 10 2.323 3.100 -5.827
74 1HD1 ILE 10 1HD1 ILE 10 5.917 0.767 -4.925
75 2HD1 ILE 10 2HD1 ILE 10 6.400 1.861 -3.602
76 3HD1 ILE 10 3HD1 ILE 10 5.444 0.411 -3.243
77 1HN DNP 11 H DNP 11 3.451 -1.065 -1.841
78 HA DNP 11 HA DNP 11 1.147 -0.317 -0.167
79 1HB DNP 11 1HB DNP 11 3.799 -1.669 0.532
80 2HB DNP 11 2HB DNP 11 2.480 -1.436 1.652
81 3HG DNP 11 HG DNP 11 2.581 -3.474 -0.525
82 H THR 12 H THR 12 1.606 2.153 -0.753
83 HA THR 12 HA THR 12 2.969 3.370 1.687
84 HB THR 12 HB THR 12 3.170 4.459 -1.190
85 HG1 THR 12 1HG THR 12 5.031 3.184 0.520
86 1HG2 THR 12 1HG2 THR 12 4.855 6.043 -0.219
87 2HG2 THR 12 2HG2 THR 12 3.266 6.310 0.526
88 3HG2 THR 12 3HG2 THR 12 4.530 5.428 1.420
89 H THR 13 H THR 13 1.062 4.860 -0.994
90 HA THR 13 HA THR 13 -1.191 5.416 1.002
91 HB THR 13 HB THR 13 -1.521 7.630 -0.154
92 HG1 THR 13 1HG THR 13 1.153 7.323 -0.981
93 1HG2 THR 13 1HG2 THR 13 -0.455 7.558 2.112
94 2HG2 THR 13 2HG2 THR 13 1.152 7.390 1.363
95 3HG2 THR 13 3HG2 THR 13 0.205 8.877 1.117
96 H ALA 14 H ALA 14 -0.819 5.983 -2.530
97 HA ALA 14 HA ALA 14 -3.564 5.012 -3.040
98 1HB ALA 14 1HB ALA 14 -2.525 6.832 -4.396
99 2HB ALA 14 2HB ALA 14 -1.320 5.694 -5.053
100 3HB ALA 14 3HB ALA 14 -3.047 5.493 -5.433
101 HXT ALA 14 HC ALA 14 -0.976 2.075 -4.172
Start of MODEL 7
1 1H ACE 1 1H1 ACE 1 2.885 3.329 8.301
2 2H ACE 1 2H1 ACE 1 3.243 2.507 9.851
3 3H ACE 1 3H1 ACE 1 4.171 2.103 8.384
4 H ILE 2 H ILE 2 0.733 2.408 9.241
5 HA ILE 2 HA ILE 2 0.214 -0.486 8.517
6 HB ILE 2 HB ILE 2 -2.067 -0.230 9.377
7 1HG1 ILE 2 1HG1 ILE 2 -2.184 1.834 11.217
8 2HG1 ILE 2 2HG1 ILE 2 -1.329 2.665 9.943
9 1HG2 ILE 2 1HG2 ILE 2 0.094 0.354 11.466
10 2HG2 ILE 2 2HG2 ILE 2 -1.487 -0.412 11.751
11 3HG2 ILE 2 3HG2 ILE 2 -0.283 -1.230 10.746
12 1HD1 ILE 2 1HD1 ILE 2 -3.794 2.999 9.773
13 2HD1 ILE 2 2HD1 ILE 2 -3.263 2.094 8.341
14 3HD1 ILE 2 3HD1 ILE 2 -4.073 1.245 9.680
15 H TRP 3 H TRP 3 -0.561 -1.078 6.657
16 HA TRP 3 HA TRP 3 -1.925 0.905 4.801
17 1HB TRP 3 1HB TRP 3 0.476 -0.785 3.899
18 2HB TRP 3 2HB TRP 3 -0.517 0.208 2.864
19 HD1 TRP 3 HD TRP 3 -0.645 3.008 4.270
20 HE1 TRP 3 1HE TRP 3 1.444 4.556 4.752
21 HE3 TRP 3 3HE TRP 3 2.836 -0.709 4.175
22 HZ2 TRP 3 2HZ TRP 3 4.222 4.014 5.083
23 HZ3 TRP 3 3HZ TRP 3 5.192 -0.149 4.662
24 HH2 TRP 3 HH TRP 3 5.877 2.174 5.106
25 H GLY 4 H GLY 4 -3.740 -0.057 4.277
26 1HA GLY 4 1HA GLY 4 -4.307 -2.982 4.374
27 2HA GLY 4 2HA GLY 4 -5.399 -1.726 3.841
28 H GLU 5 H GLU 5 -2.574 -3.674 2.676
29 HA GLU 5 HA GLU 5 -2.801 -2.797 -0.057
30 1HB GLU 5 1HB GLU 5 -1.017 -4.617 1.418
31 2HB GLU 5 2HB GLU 5 -1.542 -5.455 -0.002
32 1HG GLU 5 1HG GLU 5 0.397 -4.379 -0.697
33 2HG GLU 5 2HG GLU 5 -0.883 -3.447 -1.435
34 H SER 6 H SER 6 -4.152 -3.202 -1.562
35 HA SER 6 HA SER 6 -5.299 -5.926 -2.090
36 1HB SER 6 1HB SER 6 -6.949 -4.970 -0.438
37 2HB SER 6 2HB SER 6 -7.224 -3.576 -1.490
38 HG SER 6 HG SER 6 -8.745 -5.236 -1.795
39 H GLY 7 H GLY 7 -4.397 -5.963 -4.064
40 1HA GLY 7 1HA GLY 7 -4.805 -5.594 -6.491
41 2HA GLY 7 2HA GLY 7 -5.362 -3.968 -6.196
42 H LYS 8 H LYS 8 -3.553 -2.530 -5.134
43 HA LYS 8 HA LYS 8 -1.379 -2.393 -7.093
44 1HB LYS 8 1HB LYS 8 -0.639 -0.356 -6.057
45 2HB LYS 8 2HB LYS 8 -2.368 -0.361 -6.309
46 1HG LYS 8 1HG LYS 8 -2.720 -0.822 -3.820
47 2HG LYS 8 2HG LYS 8 -0.972 -0.784 -3.583
48 1HD LYS 8 1HD LYS 8 -0.907 1.611 -4.456
49 2HD LYS 8 2HD LYS 8 -2.641 1.550 -4.719
50 1HE LYS 8 1HE LYS 8 -2.327 2.759 -2.675
51 2HE LYS 8 2HE LYS 8 -3.020 1.206 -2.216
52 1HZ LYS 8 1HZ LYS 8 -1.090 1.930 -0.824
53 2HZ LYS 8 2HZ LYS 8 -0.823 0.458 -1.523
54 3HZ LYS 8 3HZ LYS 8 -0.085 1.800 -2.130
55 H LEU 9 H LEU 9 0.619 -3.051 -7.082
56 HA LEU 9 HA LEU 9 1.674 -4.766 -4.908
57 1HB LEU 9 1HB LEU 9 3.385 -5.463 -6.373
58 2HB LEU 9 2HB LEU 9 1.851 -5.508 -7.169
59 HG LEU 9 HG LEU 9 3.600 -4.959 -8.681
60 1HD1 LEU 9 1HD1 LEU 9 2.723 -3.039 -9.902
61 2HD1 LEU 9 2HD1 LEU 9 1.365 -3.922 -9.176
62 3HD1 LEU 9 3HD1 LEU 9 1.927 -2.391 -8.452
63 1HD2 LEU 9 1HD2 LEU 9 5.239 -3.827 -7.146
64 2HD2 LEU 9 2HD2 LEU 9 5.032 -2.984 -8.694
65 3HD2 LEU 9 3HD2 LEU 9 4.268 -2.335 -7.228
66 H ILE 10 H ILE 10 1.842 -1.550 -4.737
67 HA ILE 10 HA ILE 10 4.479 -1.601 -3.329
68 HB ILE 10 HB ILE 10 5.101 -0.650 -5.439
69 1HG1 ILE 10 1HG1 ILE 10 6.231 1.423 -4.654
70 2HG1 ILE 10 2HG1 ILE 10 5.209 1.483 -3.226
71 1HG2 ILE 10 1HG2 ILE 10 2.985 0.475 -6.193
72 2HG2 ILE 10 2HG2 ILE 10 3.229 1.753 -4.978
73 3HG2 ILE 10 3HG2 ILE 10 4.397 1.539 -6.301
74 1HD1 ILE 10 1HD1 ILE 10 7.146 -0.855 -3.871
75 2HD1 ILE 10 2HD1 ILE 10 7.520 0.514 -2.791
76 3HD1 ILE 10 3HD1 ILE 10 6.242 -0.632 -2.352
77 1HN DNP 11 H DNP 11 3.648 -1.364 -1.253
78 HA DNP 11 HA DNP 11 1.198 0.142 -0.644
79 1HB DNP 11 1HB DNP 11 3.123 -1.323 1.207
80 2HB DNP 11 2HB DNP 11 1.589 -0.632 1.682
81 3HG DNP 11 HG DNP 11 1.967 -3.165 0.168
82 H THR 12 H THR 12 2.381 2.264 -1.575
83 HA THR 12 HA THR 12 3.959 3.766 0.361
84 HB THR 12 HB THR 12 2.402 4.797 -2.082
85 HG1 THR 12 1HG THR 12 4.513 4.613 -2.997
86 1HG2 THR 12 1HG2 THR 12 4.117 6.624 -2.129
87 2HG2 THR 12 2HG2 THR 12 3.183 6.703 -0.622
88 3HG2 THR 12 3HG2 THR 12 4.831 6.028 -0.611
89 H THR 13 H THR 13 0.519 4.390 -0.657
90 HA THR 13 HA THR 13 -0.157 5.136 2.218
91 HB THR 13 HB THR 13 -1.611 7.007 1.307
92 HG1 THR 13 1HG THR 13 0.068 6.818 -0.950
93 1HG2 THR 13 1HG2 THR 13 1.405 7.485 0.910
94 2HG2 THR 13 2HG2 THR 13 0.158 8.726 1.174
95 3HG2 THR 13 3HG2 THR 13 0.541 7.564 2.465
96 H ALA 14 H ALA 14 -1.802 3.954 2.847
97 HA ALA 14 HA ALA 14 -4.186 3.389 1.097
98 1HB ALA 14 1HB ALA 14 -2.740 1.449 0.468
99 2HB ALA 14 2HB ALA 14 -2.531 1.008 2.176
100 3HB ALA 14 3HB ALA 14 -4.133 0.898 1.414
101 HXT ALA 14 HC ALA 14 -5.789 3.884 4.028
Start of MODEL 8
1 1H ACE 1 1H1 ACE 1 3.744 6.252 12.768
2 2H ACE 1 2H1 ACE 1 4.518 5.493 11.355
3 3H ACE 1 3H1 ACE 1 4.283 7.266 11.408
4 H ILE 2 H ILE 2 3.382 6.242 9.247
5 HA ILE 2 HA ILE 2 0.343 5.946 9.526
6 HB ILE 2 HB ILE 2 1.808 7.342 7.233
7 1HG1 ILE 2 1HG1 ILE 2 1.915 8.832 9.164
8 2HG1 ILE 2 2HG1 ILE 2 0.842 9.480 7.953
9 1HG2 ILE 2 1HG2 ILE 2 -0.455 8.087 6.426
10 2HG2 ILE 2 2HG2 ILE 2 -0.231 6.338 6.326
11 3HG2 ILE 2 3HG2 ILE 2 -1.224 7.025 7.631
12 1HD1 ILE 2 1HD1 ILE 2 -0.089 9.839 10.233
13 2HD1 ILE 2 2HD1 ILE 2 -1.176 8.754 9.337
14 3HD1 ILE 2 3HD1 ILE 2 -0.071 8.094 10.572
15 H TRP 3 H TRP 3 -0.632 4.481 8.142
16 HA TRP 3 HA TRP 3 1.146 2.195 7.274
17 1HB TRP 3 1HB TRP 3 -0.667 0.715 7.178
18 2HB TRP 3 2HB TRP 3 -0.365 1.396 8.750
19 HD1 TRP 3 HD TRP 3 -2.838 3.739 6.863
20 HE1 TRP 3 1HE TRP 3 -5.310 3.276 7.578
21 HE3 TRP 3 3HE TRP 3 -1.923 -0.664 9.306
22 HZ2 TRP 3 2HZ TRP 3 -6.578 1.150 8.989
23 HZ3 TRP 3 3HZ TRP 3 -3.837 -1.903 10.260
24 HH2 TRP 3 HH TRP 3 -6.127 -1.013 10.103
25 H GLY 4 H GLY 4 1.899 2.742 5.392
26 1HA GLY 4 1HA GLY 4 0.594 3.999 3.126
27 2HA GLY 4 2HA GLY 4 2.071 3.082 3.001
28 H GLU 5 H GLU 5 1.386 0.454 3.405
29 HA GLU 5 HA GLU 5 -0.684 -0.110 1.196
30 1HB GLU 5 1HB GLU 5 1.664 -0.541 0.502
31 2HB GLU 5 2HB GLU 5 1.876 -1.685 1.823
32 1HG GLU 5 1HG GLU 5 0.159 -3.209 0.843
33 2HG GLU 5 2HG GLU 5 -0.271 -2.024 -0.380
34 H SER 6 H SER 6 -2.345 -0.203 2.640
35 HA SER 6 HA SER 6 -2.498 -2.707 4.405
36 1HB SER 6 1HB SER 6 -3.732 -1.467 6.144
37 2HB SER 6 2HB SER 6 -2.102 -0.836 5.940
38 HG SER 6 HG SER 6 -4.436 0.263 4.739
39 H GLY 7 H GLY 7 -3.780 -3.897 3.154
40 1HA GLY 7 1HA GLY 7 -6.108 -4.589 2.629
41 2HA GLY 7 2HA GLY 7 -6.628 -2.923 2.530
42 H LYS 8 H LYS 8 -5.315 -1.671 0.728
43 HA LYS 8 HA LYS 8 -6.033 -2.918 -1.828
44 1HB LYS 8 1HB LYS 8 -5.246 -0.843 -2.923
45 2HB LYS 8 2HB LYS 8 -6.412 -0.621 -1.656
46 1HG LYS 8 1HG LYS 8 -4.931 1.201 -1.535
47 2HG LYS 8 2HG LYS 8 -4.635 0.250 -0.093
48 1HD LYS 8 1HD LYS 8 -2.511 -0.618 -1.009
49 2HD LYS 8 2HD LYS 8 -2.862 0.042 -2.610
50 1HE LYS 8 1HE LYS 8 -2.721 2.395 -1.676
51 2HE LYS 8 2HE LYS 8 -2.426 1.744 -0.058
52 1HZ LYS 8 1HZ LYS 8 -0.341 2.327 -1.175
53 2HZ LYS 8 2HZ LYS 8 -0.373 0.703 -0.911
54 3HZ LYS 8 3HZ LYS 8 -0.642 1.290 -2.425
55 H LEU 9 H LEU 9 -4.852 -3.540 -3.566
56 HA LEU 9 HA LEU 9 -2.045 -4.566 -2.988
57 1HB LEU 9 1HB LEU 9 -2.390 -6.141 -4.836
58 2HB LEU 9 2HB LEU 9 -3.487 -6.289 -3.496
59 HG LEU 9 HG LEU 9 -5.349 -5.256 -4.824
60 1HD1 LEU 9 1HD1 LEU 9 -3.387 -5.301 -7.214
61 2HD1 LEU 9 2HD1 LEU 9 -5.147 -5.043 -7.329
62 3HD1 LEU 9 3HD1 LEU 9 -4.138 -3.858 -6.487
63 1HD2 LEU 9 1HD2 LEU 9 -5.738 -7.246 -6.274
64 2HD2 LEU 9 2HD2 LEU 9 -4.020 -7.702 -6.157
65 3HD2 LEU 9 3HD2 LEU 9 -5.058 -7.734 -4.711
66 H ILE 10 H ILE 10 -2.142 -1.810 -3.530
67 HA ILE 10 HA ILE 10 -0.754 -1.560 -6.275
68 HB ILE 10 HB ILE 10 -1.656 0.733 -4.480
69 1HG1 ILE 10 1HG1 ILE 10 -3.710 -0.257 -5.203
70 2HG1 ILE 10 2HG1 ILE 10 -3.457 1.147 -6.213
71 1HG2 ILE 10 1HG2 ILE 10 0.224 1.410 -5.943
72 2HG2 ILE 10 2HG2 ILE 10 -0.624 0.801 -7.381
73 3HG2 ILE 10 3HG2 ILE 10 -1.276 2.184 -6.471
74 1HD1 ILE 10 1HD1 ILE 10 -4.268 -0.751 -7.596
75 2HD1 ILE 10 2HD1 ILE 10 -2.570 -0.422 -8.070
76 3HD1 ILE 10 3HD1 ILE 10 -2.958 -1.802 -7.022
77 1HN DNP 11 H DNP 11 1.000 -2.865 -5.349
78 HA DNP 11 HA DNP 11 3.002 -1.165 -3.740
79 1HB DNP 11 1HB DNP 11 2.429 -4.165 -3.332
80 2HB DNP 11 2HB DNP 11 3.617 -3.186 -2.477
81 3HG DNP 11 HG DNP 11 0.733 -2.254 -2.300
82 H THR 12 H THR 12 3.199 -1.047 -6.450
83 HA THR 12 HA THR 12 4.991 -3.011 -7.592
84 HB THR 12 HB THR 12 5.534 -1.358 -9.375
85 HG1 THR 12 1HG THR 12 3.717 0.351 -8.056
86 1HG2 THR 12 1HG2 THR 12 3.482 -2.770 -9.624
87 2HG2 THR 12 2HG2 THR 12 2.511 -1.529 -8.790
88 3HG2 THR 12 3HG2 THR 12 3.273 -1.164 -10.357
89 H THR 13 H THR 13 5.995 0.265 -6.436
90 HA THR 13 HA THR 13 8.861 -0.793 -6.133
91 HB THR 13 HB THR 13 9.521 1.602 -5.839
92 HG1 THR 13 1HG THR 13 8.051 3.148 -6.613
93 1HG2 THR 13 1HG2 THR 13 8.164 1.028 -8.547
94 2HG2 THR 13 2HG2 THR 13 9.427 2.242 -8.231
95 3HG2 THR 13 3HG2 THR 13 9.804 0.513 -8.077
96 H ALA 14 H ALA 14 8.396 -2.027 -4.334
97 HA ALA 14 HA ALA 14 8.405 -0.527 -1.694
98 1HB ALA 14 1HB ALA 14 6.278 -2.706 -2.289
99 2HB ALA 14 2HB ALA 14 6.578 -1.943 -0.708
100 3HB ALA 14 3HB ALA 14 5.967 -0.970 -2.060
101 HXT ALA 14 HC ALA 14 8.012 -3.786 -2.793
Start of MODEL 9
1 1H ACE 1 1H1 ACE 1 0.062 8.464 4.247
2 2H ACE 1 2H1 ACE 1 -1.656 8.379 3.754
3 3H ACE 1 3H1 ACE 1 -1.221 8.917 5.394
4 H ILE 2 H ILE 2 -0.378 6.211 3.295
5 HA ILE 2 HA ILE 2 -1.078 4.227 5.531
6 HB ILE 2 HB ILE 2 -1.588 3.861 2.549
7 1HG1 ILE 2 1HG1 ILE 2 -3.427 5.020 3.665
8 2HG1 ILE 2 2HG1 ILE 2 -3.929 3.407 3.226
9 1HG2 ILE 2 1HG2 ILE 2 -2.414 1.547 2.990
10 2HG2 ILE 2 2HG2 ILE 2 -0.666 1.699 3.206
11 3HG2 ILE 2 3HG2 ILE 2 -1.726 1.620 4.627
12 1HD1 ILE 2 1HD1 ILE 2 -4.827 3.857 5.457
13 2HD1 ILE 2 2HD1 ILE 2 -3.509 2.694 5.717
14 3HD1 ILE 2 3HD1 ILE 2 -3.257 4.411 6.077
15 H TRP 3 H TRP 3 0.084 2.528 5.783
16 HA TRP 3 HA TRP 3 3.062 2.807 5.228
17 1HB TRP 3 1HB TRP 3 3.280 1.234 7.266
18 2HB TRP 3 2HB TRP 3 3.018 2.940 7.441
19 HD1 TRP 3 HD TRP 3 0.921 -0.390 7.802
20 HE1 TRP 3 1HE TRP 3 -1.161 -0.035 9.382
21 HE3 TRP 3 3HE TRP 3 1.425 4.652 8.248
22 HZ2 TRP 3 2HZ TRP 3 -2.420 2.297 10.420
23 HZ3 TRP 3 3HZ TRP 3 -0.354 5.922 9.399
24 HH2 TRP 3 HH TRP 3 -2.245 4.765 10.471
25 H GLY 4 H GLY 4 3.329 1.722 3.445
26 1HA GLY 4 1HA GLY 4 3.829 -0.117 2.032
27 2HA GLY 4 2HA GLY 4 3.540 -1.202 3.353
28 H GLU 5 H GLU 5 1.208 -2.063 3.584
29 HA GLU 5 HA GLU 5 -0.673 -1.529 1.320
30 1HB GLU 5 1HB GLU 5 0.922 -3.175 0.334
31 2HB GLU 5 2HB GLU 5 0.603 -4.315 1.633
32 1HG GLU 5 1HG GLU 5 -1.775 -4.574 0.877
33 2HG GLU 5 2HG GLU 5 -1.582 -3.283 -0.304
34 H SER 6 H SER 6 -1.724 -0.703 3.143
35 HA SER 6 HA SER 6 -3.530 -2.712 4.523
36 1HB SER 6 1HB SER 6 -3.208 -1.731 6.785
37 2HB SER 6 2HB SER 6 -1.738 -2.503 6.192
38 HG SER 6 HG SER 6 -1.354 -0.466 7.131
39 H GLY 7 H GLY 7 -4.738 -1.765 2.764
40 1HA GLY 7 1HA GLY 7 -6.938 -0.312 2.969
41 2HA GLY 7 2HA GLY 7 -5.883 1.066 3.286
42 H LYS 8 H LYS 8 -4.003 1.240 1.594
43 HA LYS 8 HA LYS 8 -5.255 1.525 -1.087
44 1HB LYS 8 1HB LYS 8 -3.353 2.713 -1.806
45 2HB LYS 8 2HB LYS 8 -3.718 3.258 -0.187
46 1HG LYS 8 1HG LYS 8 -1.773 1.792 0.678
47 2HG LYS 8 2HG LYS 8 -1.420 1.347 -0.987
48 1HD LYS 8 1HD LYS 8 -1.170 3.865 -1.526
49 2HD LYS 8 2HD LYS 8 -1.291 4.203 0.190
50 1HE LYS 8 1HE LYS 8 0.884 2.460 -1.174
51 2HE LYS 8 2HE LYS 8 1.075 4.143 -0.703
52 1HZ LYS 8 1HZ LYS 8 2.027 2.680 0.964
53 2HZ LYS 8 2HZ LYS 8 0.750 3.466 1.645
54 3HZ LYS 8 3HZ LYS 8 0.606 1.883 1.192
55 H LEU 9 H LEU 9 -4.884 0.379 -2.925
56 HA LEU 9 HA LEU 9 -3.692 -2.373 -2.648
57 1HB LEU 9 1HB LEU 9 -4.751 -2.865 -4.825
58 2HB LEU 9 2HB LEU 9 -5.805 -2.412 -3.519
59 HG LEU 9 HG LEU 9 -6.191 -0.151 -4.512
60 1HD1 LEU 9 1HD1 LEU 9 -4.512 -1.123 -6.919
61 2HD1 LEU 9 2HD1 LEU 9 -5.534 0.336 -6.891
62 3HD1 LEU 9 3HD1 LEU 9 -4.116 0.236 -5.837
63 1HD2 LEU 9 1HD2 LEU 9 -7.642 -0.942 -6.378
64 2HD2 LEU 9 2HD2 LEU 9 -6.775 -2.497 -6.431
65 3HD2 LEU 9 3HD2 LEU 9 -7.736 -2.053 -4.999
66 H ILE 10 H ILE 10 -1.611 -0.765 -2.435
67 HA ILE 10 HA ILE 10 -0.067 -0.934 -5.109
68 HB ILE 10 HB ILE 10 0.745 0.656 -2.642
69 1HG1 ILE 10 1HG1 ILE 10 -1.172 1.839 -3.435
70 2HG1 ILE 10 2HG1 ILE 10 0.215 2.729 -4.013
71 1HG2 ILE 10 1HG2 ILE 10 2.705 -0.017 -4.035
72 2HG2 ILE 10 2HG2 ILE 10 1.959 0.706 -5.475
73 3HG2 ILE 10 3HG2 ILE 10 2.440 1.730 -4.103
74 1HD1 ILE 10 1HD1 ILE 10 -1.504 2.597 -5.799
75 2HD1 ILE 10 2HD1 ILE 10 -0.112 1.599 -6.326
76 3HD1 ILE 10 3HD1 ILE 10 -1.577 0.829 -5.683
77 1HN DNP 11 H DNP 11 -0.026 -3.278 -4.795
78 HA DNP 11 HA DNP 11 1.887 -4.254 -2.601
79 1HB DNP 11 1HB DNP 11 -0.403 -5.714 -4.025
80 2HB DNP 11 2HB DNP 11 0.651 -6.407 -2.807
81 3HG DNP 11 HG DNP 11 -1.126 -3.951 -2.285
82 H THR 12 H THR 12 3.163 -3.161 -4.732
83 HA THR 12 HA THR 12 4.568 -5.598 -5.955
84 HB THR 12 HB THR 12 5.397 -4.061 -7.751
85 HG1 THR 12 1HG THR 12 4.157 -2.166 -8.084
86 1HG2 THR 12 1HG2 THR 12 3.439 -5.562 -8.224
87 2HG2 THR 12 2HG2 THR 12 2.321 -4.284 -7.681
88 3HG2 THR 12 3HG2 THR 12 3.332 -4.032 -9.125
89 H THR 13 H THR 13 5.667 -2.203 -5.477
90 HA THR 13 HA THR 13 7.840 -3.261 -3.568
91 HB THR 13 HB THR 13 9.231 -1.344 -4.324
92 HG1 THR 13 1HG THR 13 8.649 -0.339 -6.269
93 1HG2 THR 13 1HG2 THR 13 8.445 -3.171 -6.675
94 2HG2 THR 13 2HG2 THR 13 9.954 -2.241 -6.509
95 3HG2 THR 13 3HG2 THR 13 9.610 -3.581 -5.391
96 H ALA 14 H ALA 14 5.714 -2.964 -2.220
97 HA ALA 14 HA ALA 14 6.246 -0.752 -0.333
98 1HB ALA 14 1HB ALA 14 3.563 -0.523 -1.869
99 2HB ALA 14 2HB ALA 14 4.018 0.416 -0.429
100 3HB ALA 14 3HB ALA 14 4.912 0.632 -1.945
101 HXT ALA 14 HC ALA 14 3.365 -2.448 -1.251
Start of MODEL 10
1 1H ACE 1 1H1 ACE 1 0.716 -0.395 -8.308
2 2H ACE 1 2H1 ACE 1 2.259 0.198 -8.995
3 3H ACE 1 3H1 ACE 1 2.159 -1.439 -8.307
4 H ILE 2 H ILE 2 1.403 1.898 -7.336
5 HA ILE 2 HA ILE 2 3.043 1.576 -4.791
6 HB ILE 2 HB ILE 2 3.078 4.009 -4.578
7 1HG1 ILE 2 1HG1 ILE 2 2.682 5.390 -6.803
8 2HG1 ILE 2 2HG1 ILE 2 1.517 4.151 -7.208
9 1HG2 ILE 2 1HG2 ILE 2 4.807 4.457 -6.235
10 2HG2 ILE 2 2HG2 ILE 2 4.963 2.805 -5.620
11 3HG2 ILE 2 3HG2 ILE 2 4.273 3.087 -7.238
12 1HD1 ILE 2 1HD1 ILE 2 0.506 6.183 -6.083
13 2HD1 ILE 2 2HD1 ILE 2 0.202 4.741 -5.100
14 3HD1 ILE 2 3HD1 ILE 2 1.481 5.883 -4.626
15 H TRP 3 H TRP 3 2.250 2.034 -2.848
16 HA TRP 3 HA TRP 3 -0.710 1.663 -2.474
17 1HB TRP 3 1HB TRP 3 -0.156 1.371 -0.024
18 2HB TRP 3 2HB TRP 3 0.198 0.135 -1.190
19 HD1 TRP 3 HD TRP 3 2.360 3.032 0.508
20 HE1 TRP 3 1HE TRP 3 4.730 2.109 1.182
21 HE3 TRP 3 3HE TRP 3 1.699 -1.682 -1.363
22 HZ2 TRP 3 2HZ TRP 3 5.995 -0.428 0.881
23 HZ3 TRP 3 3HZ TRP 3 3.532 -3.317 -1.114
24 HH2 TRP 3 HH TRP 3 5.642 -2.707 -0.020
25 H GLY 4 H GLY 4 -1.593 3.532 -2.874
26 1HA GLY 4 1HA GLY 4 -0.759 6.188 -1.661
27 2HA GLY 4 2HA GLY 4 -2.093 5.927 -2.753
28 H GLU 5 H GLU 5 -1.242 4.840 0.615
29 HA GLU 5 HA GLU 5 -3.751 6.087 1.693
30 1HB GLU 5 1HB GLU 5 -4.537 4.007 2.825
31 2HB GLU 5 2HB GLU 5 -4.790 4.021 1.113
32 1HG GLU 5 1HG GLU 5 -2.304 2.571 2.189
33 2HG GLU 5 2HG GLU 5 -3.882 1.879 2.486
34 H SER 6 H SER 6 -3.189 7.070 3.531
35 HA SER 6 HA SER 6 -0.615 6.477 4.893
36 1HB SER 6 1HB SER 6 -1.458 8.805 4.550
37 2HB SER 6 2HB SER 6 -2.813 8.499 5.648
38 HG SER 6 HG SER 6 -1.045 9.458 6.687
39 H GLY 7 H GLY 7 -0.646 4.570 5.880
40 1HA GLY 7 1HA GLY 7 -1.455 4.063 8.526
41 2HA GLY 7 2HA GLY 7 -2.899 3.567 7.635
42 H LYS 8 H LYS 8 -2.657 1.902 6.006
43 HA LYS 8 HA LYS 8 -0.619 -0.185 6.796
44 1HB LYS 8 1HB LYS 8 -1.870 -1.822 5.624
45 2HB LYS 8 2HB LYS 8 -2.939 -0.935 6.683
46 1HG LYS 8 1HG LYS 8 -3.955 0.276 4.743
47 2HG LYS 8 2HG LYS 8 -2.773 -0.421 3.638
48 1HD LYS 8 1HD LYS 8 -3.612 -2.747 4.177
49 2HD LYS 8 2HD LYS 8 -4.869 -2.042 5.203
50 1HE LYS 8 1HE LYS 8 -5.816 -0.797 3.201
51 2HE LYS 8 2HE LYS 8 -4.520 -1.433 2.177
52 1HZ LYS 8 1HZ LYS 8 -6.540 -3.124 3.592
53 2HZ LYS 8 2HZ LYS 8 -6.543 -2.775 1.979
54 3HZ LYS 8 3HZ LYS 8 -5.334 -3.695 2.623
55 H LEU 9 H LEU 9 1.077 -0.784 5.600
56 HA LEU 9 HA LEU 9 1.550 0.527 2.856
57 1HB LEU 9 1HB LEU 9 3.503 -0.758 4.877
58 2HB LEU 9 2HB LEU 9 3.946 -0.321 3.250
59 HG LEU 9 HG LEU 9 3.550 2.112 3.683
60 1HD1 LEU 9 1HD1 LEU 9 3.384 2.929 6.073
61 2HD1 LEU 9 2HD1 LEU 9 1.903 2.127 5.545
62 3HD1 LEU 9 3HD1 LEU 9 3.038 1.269 6.617
63 1HD2 LEU 9 1HD2 LEU 9 5.805 1.083 3.902
64 2HD2 LEU 9 2HD2 LEU 9 5.594 2.418 5.049
65 3HD2 LEU 9 3HD2 LEU 9 5.506 0.734 5.622
66 H ILE 10 H ILE 10 -0.317 -1.233 2.583
67 HA ILE 10 HA ILE 10 0.764 -3.161 0.634
68 HB ILE 10 HB ILE 10 1.273 -4.427 2.613
69 1HG1 ILE 10 1HG1 ILE 10 0.998 -5.625 0.576
70 2HG1 ILE 10 2HG1 ILE 10 0.562 -6.595 1.960
71 1HG2 ILE 10 1HG2 ILE 10 -0.279 -5.536 4.115
72 2HG2 ILE 10 2HG2 ILE 10 -0.507 -3.781 4.225
73 3HG2 ILE 10 3HG2 ILE 10 -1.684 -4.777 3.340
74 1HD1 ILE 10 1HD1 ILE 10 -1.006 -7.100 0.162
75 2HD1 ILE 10 2HD1 ILE 10 -1.930 -6.208 1.395
76 3HD1 ILE 10 3HD1 ILE 10 -1.397 -5.391 -0.099
77 1HN DNP 11 H DNP 11 -0.624 -1.489 -0.348
78 HA DNP 11 HA DNP 11 -3.607 -2.055 -0.195
79 1HB DNP 11 1HB DNP 11 -2.278 0.284 -1.642
80 2HB DNP 11 2HB DNP 11 -3.999 0.000 -1.455
81 3HG DNP 11 HG DNP 11 -2.826 0.093 1.215
82 H THR 12 H THR 12 -1.175 -1.948 -2.947
83 HA THR 12 HA THR 12 -3.169 -3.632 -4.513
84 HB THR 12 HB THR 12 -3.439 -1.457 -5.399
85 HG1 THR 12 1HG THR 12 -2.862 -1.966 -7.535
86 1HG2 THR 12 1HG2 THR 12 -1.216 -0.316 -4.949
87 2HG2 THR 12 2HG2 THR 12 -0.478 -1.287 -6.248
88 3HG2 THR 12 3HG2 THR 12 -1.777 -0.141 -6.623
89 H THR 13 H THR 13 0.191 -2.670 -5.261
90 HA THR 13 HA THR 13 0.852 -5.614 -5.596
91 HB THR 13 HB THR 13 2.669 -3.224 -6.271
92 HG1 THR 13 1HG THR 13 1.979 -3.792 -8.388
93 1HG2 THR 13 1HG2 THR 13 3.946 -5.379 -6.057
94 2HG2 THR 13 2HG2 THR 13 2.805 -6.177 -7.171
95 3HG2 THR 13 3HG2 THR 13 3.844 -4.850 -7.748
96 H ALA 14 H ALA 14 1.486 -6.652 -3.844
97 HA ALA 14 HA ALA 14 2.500 -5.396 -1.383
98 1HB ALA 14 1HB ALA 14 2.642 -7.720 -0.506
99 2HB ALA 14 2HB ALA 14 1.106 -7.462 -1.351
100 3HB ALA 14 3HB ALA 14 2.407 -8.390 -2.139
101 HXT ALA 14 HC ALA 14 4.011 -7.557 -3.624
Start of MODEL 11
1 1H ACE 1 1H1 ACE 1 3.729 -2.081 -7.560
2 2H ACE 1 2H1 ACE 1 5.405 -1.483 -7.432
3 3H ACE 1 3H1 ACE 1 4.810 -2.722 -6.298
4 H ILE 2 H ILE 2 2.493 -0.339 -7.003
5 HA ILE 2 HA ILE 2 3.241 1.376 -4.586
6 HB ILE 2 HB ILE 2 2.117 3.239 -5.437
7 1HG1 ILE 2 1HG1 ILE 2 1.201 3.255 -7.932
8 2HG1 ILE 2 2HG1 ILE 2 0.887 1.554 -7.648
9 1HG2 ILE 2 1HG2 ILE 2 3.423 3.977 -7.303
10 2HG2 ILE 2 2HG2 ILE 2 4.419 2.998 -6.218
11 3HG2 ILE 2 3HG2 ILE 2 3.841 2.308 -7.754
12 1HD1 ILE 2 1HD1 ILE 2 -1.093 3.107 -7.135
13 2HD1 ILE 2 2HD1 ILE 2 -0.641 2.176 -5.701
14 3HD1 ILE 2 3HD1 ILE 2 -0.148 3.873 -5.837
15 H TRP 3 H TRP 3 1.691 1.930 -3.152
16 HA TRP 3 HA TRP 3 -0.838 0.261 -2.999
17 1HB TRP 3 1HB TRP 3 -0.445 0.135 -0.526
18 2HB TRP 3 2HB TRP 3 0.612 -0.803 -1.521
19 HD1 TRP 3 HD TRP 3 0.790 2.706 0.252
20 HE1 TRP 3 1HE TRP 3 3.254 3.283 1.006
21 HE3 TRP 3 3HE TRP 3 2.944 -1.349 -1.876
22 HZ2 TRP 3 2HZ TRP 3 5.767 2.049 0.468
23 HZ3 TRP 3 3HZ TRP 3 5.407 -1.513 -1.902
24 HH2 TRP 3 HH TRP 3 6.798 0.155 -0.746
25 H GLY 4 H GLY 4 -2.473 1.610 -3.111
26 1HA GLY 4 1HA GLY 4 -2.347 4.541 -2.957
27 2HA GLY 4 2HA GLY 4 -3.785 3.600 -3.178
28 H GLU 5 H GLU 5 -1.551 4.166 -0.365
29 HA GLU 5 HA GLU 5 -3.501 5.739 1.126
30 1HB GLU 5 1HB GLU 5 -4.065 4.387 3.012
31 2HB GLU 5 2HB GLU 5 -4.729 3.678 1.580
32 1HG GLU 5 1HG GLU 5 -2.294 2.636 3.177
33 2HG GLU 5 2HG GLU 5 -3.910 1.978 3.234
34 H SER 6 H SER 6 -2.261 7.084 2.311
35 HA SER 6 HA SER 6 0.606 6.456 2.807
36 1HB SER 6 1HB SER 6 -0.159 8.712 2.043
37 2HB SER 6 2HB SER 6 -1.015 8.962 3.572
38 HG SER 6 HG SER 6 1.070 9.845 3.581
39 H GLY 7 H GLY 7 0.859 4.949 4.303
40 1HA GLY 7 1HA GLY 7 1.060 5.339 7.081
41 2HA GLY 7 2HA GLY 7 -0.633 4.854 6.935
42 H LYS 8 H LYS 8 -1.081 2.801 5.870
43 HA LYS 8 HA LYS 8 0.918 0.682 6.633
44 1HB LYS 8 1HB LYS 8 -0.789 -0.963 6.332
45 2HB LYS 8 2HB LYS 8 -1.390 0.332 7.340
46 1HG LYS 8 1HG LYS 8 -2.767 1.228 5.433
47 2HG LYS 8 2HG LYS 8 -2.091 0.017 4.343
48 1HD LYS 8 1HD LYS 8 -3.055 -1.830 5.777
49 2HD LYS 8 2HD LYS 8 -3.787 -0.620 6.838
50 1HE LYS 8 1HE LYS 8 -5.153 0.279 4.901
51 2HE LYS 8 2HE LYS 8 -4.378 -0.868 3.801
52 1HZ LYS 8 1HZ LYS 8 -6.524 -1.710 4.594
53 2HZ LYS 8 2HZ LYS 8 -5.317 -2.701 5.124
54 3HZ LYS 8 3HZ LYS 8 -6.033 -1.645 6.168
55 H LEU 9 H LEU 9 1.973 -0.666 5.272
56 HA LEU 9 HA LEU 9 2.044 0.041 2.306
57 1HB LEU 9 1HB LEU 9 3.934 -1.769 3.943
58 2HB LEU 9 2HB LEU 9 4.092 -1.358 2.254
59 HG LEU 9 HG LEU 9 4.476 1.097 2.885
60 1HD1 LEU 9 1HD1 LEU 9 5.350 1.544 5.224
61 2HD1 LEU 9 2HD1 LEU 9 3.614 1.252 5.204
62 3HD1 LEU 9 3HD1 LEU 9 4.718 -0.035 5.754
63 1HD2 LEU 9 1HD2 LEU 9 6.311 -0.486 2.251
64 2HD2 LEU 9 2HD2 LEU 9 6.856 0.686 3.461
65 3HD2 LEU 9 3HD2 LEU 9 6.487 -0.988 3.949
66 H ILE 10 H ILE 10 -0.319 -1.175 2.856
67 HA ILE 10 HA ILE 10 -0.191 -3.597 1.109
68 HB ILE 10 HB ILE 10 0.350 -4.571 3.225
69 1HG1 ILE 10 1HG1 ILE 10 -0.637 -5.992 1.570
70 2HG1 ILE 10 2HG1 ILE 10 -1.002 -6.520 3.193
71 1HG2 ILE 10 1HG2 ILE 10 -1.124 -4.896 5.137
72 2HG2 ILE 10 2HG2 ILE 10 -0.849 -3.163 4.882
73 3HG2 ILE 10 3HG2 ILE 10 -2.398 -3.897 4.408
74 1HD1 ILE 10 1HD1 ILE 10 -2.992 -6.870 1.829
75 2HD1 ILE 10 2HD1 ILE 10 -3.380 -5.530 2.934
76 3HD1 ILE 10 3HD1 ILE 10 -2.986 -5.203 1.227
77 1HN DNP 11 H DNP 11 -1.279 -1.845 -0.047
78 HA DNP 11 HA DNP 11 -4.314 -1.966 0.370
79 1HB DNP 11 1HB DNP 11 -2.786 0.350 -0.928
80 2HB DNP 11 2HB DNP 11 -4.520 0.203 -0.835
81 3HG DNP 11 HG DNP 11 -4.559 0.492 1.542
82 H THR 12 H THR 12 -2.031 -1.796 -2.553
83 HA THR 12 HA THR 12 -4.045 -3.562 -3.938
84 HB THR 12 HB THR 12 -4.691 -1.433 -4.749
85 HG1 THR 12 1HG THR 12 -4.348 -1.888 -6.939
86 1HG2 THR 12 1HG2 THR 12 -2.578 -0.031 -4.576
87 2HG2 THR 12 2HG2 THR 12 -1.914 -0.907 -5.979
88 3HG2 THR 12 3HG2 THR 12 -3.380 0.071 -6.154
89 H THR 13 H THR 13 -0.905 -2.171 -5.023
90 HA THR 13 HA THR 13 0.140 -5.051 -5.183
91 HB THR 13 HB THR 13 1.333 -2.580 -6.568
92 HG1 THR 13 1HG THR 13 -0.806 -3.252 -7.224
93 1HG2 THR 13 1HG2 THR 13 2.971 -4.487 -6.284
94 2HG2 THR 13 2HG2 THR 13 1.798 -5.607 -7.023
95 3HG2 THR 13 3HG2 THR 13 2.493 -4.280 -7.984
96 H ALA 14 H ALA 14 0.730 -5.399 -3.108
97 HA ALA 14 HA ALA 14 2.222 -3.485 -1.412
98 1HB ALA 14 1HB ALA 14 2.252 -5.304 0.262
99 2HB ALA 14 2HB ALA 14 0.640 -5.164 -0.460
100 3HB ALA 14 3HB ALA 14 1.717 -6.493 -0.951
101 HXT ALA 14 HC ALA 14 3.107 -6.514 -2.831
Start of MODEL 12
1 1H ACE 1 1H1 ACE 1 1.778 1.657 -9.625
2 2H ACE 1 2H1 ACE 1 1.809 -0.082 -9.246
3 3H ACE 1 3H1 ACE 1 0.317 0.851 -8.977
4 H ILE 2 H ILE 2 0.859 2.931 -7.605
5 HA ILE 2 HA ILE 2 2.634 2.237 -5.225
6 HB ILE 2 HB ILE 2 2.556 4.582 -4.569
7 1HG1 ILE 2 1HG1 ILE 2 1.437 5.494 -7.263
8 2HG1 ILE 2 2HG1 ILE 2 0.345 5.154 -5.938
9 1HG2 ILE 2 1HG2 ILE 2 4.203 5.447 -6.181
10 2HG2 ILE 2 2HG2 ILE 2 4.477 3.724 -5.874
11 3HG2 ILE 2 3HG2 ILE 2 3.706 4.242 -7.392
12 1HD1 ILE 2 1HD1 ILE 2 0.889 7.558 -5.929
13 2HD1 ILE 2 2HD1 ILE 2 1.508 6.802 -4.444
14 3HD1 ILE 2 3HD1 ILE 2 2.630 7.216 -5.766
15 H TRP 3 H TRP 3 1.883 2.317 -3.198
16 HA TRP 3 HA TRP 3 -0.965 1.696 -2.743
17 1HB TRP 3 1HB TRP 3 -0.289 1.463 -0.301
18 2HB TRP 3 2HB TRP 3 0.207 0.319 -1.507
19 HD1 TRP 3 HD TRP 3 2.019 3.541 0.055
20 HE1 TRP 3 1HE TRP 3 4.511 2.958 0.643
21 HE3 TRP 3 3HE TRP 3 1.900 -1.303 -1.609
22 HZ2 TRP 3 2HZ TRP 3 6.087 0.601 0.368
23 HZ3 TRP 3 3HZ TRP 3 3.946 -2.671 -1.399
24 HH2 TRP 3 HH TRP 3 6.004 -1.738 -0.436
25 H GLY 4 H GLY 4 -2.115 3.424 -3.093
26 1HA GLY 4 1HA GLY 4 -1.731 6.143 -1.853
27 2HA GLY 4 2HA GLY 4 -3.064 5.655 -2.861
28 H GLU 5 H GLU 5 -1.845 4.816 0.466
29 HA GLU 5 HA GLU 5 -4.480 5.628 1.656
30 1HB GLU 5 1HB GLU 5 -4.799 3.495 2.908
31 2HB GLU 5 2HB GLU 5 -5.157 3.393 1.218
32 1HG GLU 5 1HG GLU 5 -2.382 2.465 2.143
33 2HG GLU 5 2HG GLU 5 -3.776 1.511 2.597
34 H SER 6 H SER 6 -3.997 6.799 3.394
35 HA SER 6 HA SER 6 -1.294 6.735 4.628
36 1HB SER 6 1HB SER 6 -2.512 8.864 4.221
37 2HB SER 6 2HB SER 6 -3.774 8.405 5.372
38 HG SER 6 HG SER 6 -2.171 8.312 6.984
39 H GLY 7 H GLY 7 -1.000 4.849 5.640
40 1HA GLY 7 1HA GLY 7 -1.550 4.391 8.384
41 2HA GLY 7 2HA GLY 7 -2.923 3.603 7.594
42 H LYS 8 H LYS 8 -2.468 1.915 6.043
43 HA LYS 8 HA LYS 8 -0.025 0.289 6.776
44 1HB LYS 8 1HB LYS 8 -1.014 -1.620 5.792
45 2HB LYS 8 2HB LYS 8 -2.171 -0.882 6.872
46 1HG LYS 8 1HG LYS 8 -3.503 -0.010 4.935
47 2HG LYS 8 2HG LYS 8 -2.275 -0.558 3.798
48 1HD LYS 8 1HD LYS 8 -2.637 -2.954 4.542
49 2HD LYS 8 2HD LYS 8 -3.955 -2.411 5.589
50 1HE LYS 8 1HE LYS 8 -5.196 -1.507 3.560
51 2HE LYS 8 2HE LYS 8 -3.854 -1.991 2.513
52 1HZ LYS 8 1HZ LYS 8 -5.615 -3.673 2.529
53 2HZ LYS 8 2HZ LYS 8 -4.237 -4.315 3.169
54 3HZ LYS 8 3HZ LYS 8 -5.481 -3.883 4.161
55 H LEU 9 H LEU 9 1.679 -0.017 5.480
56 HA LEU 9 HA LEU 9 1.684 1.196 2.651
57 1HB LEU 9 1HB LEU 9 3.992 0.445 4.565
58 2HB LEU 9 2HB LEU 9 4.225 0.857 2.889
59 HG LEU 9 HG LEU 9 3.384 3.187 3.233
60 1HD1 LEU 9 1HD1 LEU 9 3.213 4.107 5.585
61 2HD1 LEU 9 2HD1 LEU 9 1.893 2.995 5.217
62 3HD1 LEU 9 3HD1 LEU 9 3.248 2.450 6.238
63 1HD2 LEU 9 1HD2 LEU 9 5.410 3.973 4.422
64 2HD2 LEU 9 2HD2 LEU 9 5.697 2.344 5.083
65 3HD2 LEU 9 3HD2 LEU 9 5.809 2.636 3.330
66 H ILE 10 H ILE 10 0.190 -0.886 2.574
67 HA ILE 10 HA ILE 10 1.532 -2.701 0.671
68 HB ILE 10 HB ILE 10 2.315 -3.714 2.715
69 1HG1 ILE 10 1HG1 ILE 10 2.253 -5.070 0.762
70 2HG1 ILE 10 2HG1 ILE 10 2.011 -6.015 2.209
71 1HG2 ILE 10 1HG2 ILE 10 1.021 -5.001 4.317
72 2HG2 ILE 10 2HG2 ILE 10 0.467 -3.316 4.331
73 3HG2 ILE 10 3HG2 ILE 10 -0.512 -4.569 3.534
74 1HD1 ILE 10 1HD1 ILE 10 -0.518 -6.115 1.666
75 2HD1 ILE 10 2HD1 ILE 10 -0.144 -5.321 0.113
76 3HD1 ILE 10 3HD1 ILE 10 0.548 -6.911 0.483
77 1HN DNP 11 H DNP 11 -0.163 -1.296 -0.284
78 HA DNP 11 HA DNP 11 -2.970 -2.465 -0.094
79 1HB DNP 11 1HB DNP 11 -2.260 0.094 -1.597
80 2HB DNP 11 2HB DNP 11 -3.855 -0.561 -1.271
81 3HG DNP 11 HG DNP 11 -2.593 -0.145 1.307
82 H THR 12 H THR 12 -0.684 -1.713 -2.896
83 HA THR 12 HA THR 12 -2.334 -3.693 -4.548
84 HB THR 12 HB THR 12 -2.593 -1.462 -5.382
85 HG1 THR 12 1HG THR 12 -0.854 -2.999 -6.985
86 1HG2 THR 12 1HG2 THR 12 0.451 -1.276 -5.894
87 2HG2 THR 12 2HG2 THR 12 -0.795 -0.155 -6.484
88 3HG2 THR 12 3HG2 THR 12 -0.467 -0.272 -4.745
89 H THR 13 H THR 13 -0.639 -4.941 -2.859
90 HA THR 13 HA THR 13 1.559 -5.967 -4.722
91 HB THR 13 HB THR 13 1.921 -5.327 -1.726
92 HG1 THR 13 1HG THR 13 3.000 -4.183 -4.084
93 1HG2 THR 13 1HG2 THR 13 3.335 -7.304 -2.391
94 2HG2 THR 13 2HG2 THR 13 3.984 -6.389 -3.777
95 3HG2 THR 13 3HG2 THR 13 4.337 -5.865 -2.111
96 H ALA 14 H ALA 14 0.855 -7.927 -5.177
97 HA ALA 14 HA ALA 14 -0.786 -9.590 -3.291
98 1HB ALA 14 1HB ALA 14 -0.944 -11.190 -5.191
99 2HB ALA 14 2HB ALA 14 -1.343 -9.544 -5.713
100 3HB ALA 14 3HB ALA 14 0.239 -10.248 -6.129
101 HXT ALA 14 HC ALA 14 2.168 -10.152 -5.016
Start of MODEL 13
1 1H ACE 1 1H1 ACE 1 -5.784 0.163 8.230
2 2H ACE 1 2H1 ACE 1 -4.065 -0.301 8.266
3 3H ACE 1 3H1 ACE 1 -4.669 0.811 7.001
4 H ILE 2 H ILE 2 -3.357 -1.130 5.968
5 HA ILE 2 HA ILE 2 -5.249 -3.357 5.145
6 HB ILE 2 HB ILE 2 -4.291 -3.183 2.792
7 1HG1 ILE 2 1HG1 ILE 2 -3.643 -0.843 1.981
8 2HG1 ILE 2 2HG1 ILE 2 -3.237 -0.426 3.633
9 1HG2 ILE 2 1HG2 ILE 2 -6.594 -2.471 3.382
10 2HG2 ILE 2 2HG2 ILE 2 -6.015 -0.816 3.685
11 3HG2 ILE 2 3HG2 ILE 2 -5.920 -1.517 2.050
12 1HD1 ILE 2 1HD1 ILE 2 -1.967 -2.723 1.977
13 2HD1 ILE 2 2HD1 ILE 2 -1.243 -1.122 2.252
14 3HD1 ILE 2 3HD1 ILE 2 -1.449 -2.243 3.613
15 H TRP 3 H TRP 3 -4.296 -5.310 4.468
16 HA TRP 3 HA TRP 3 -2.367 -6.390 6.121
17 1HB TRP 3 1HB TRP 3 -2.203 -8.377 4.704
18 2HB TRP 3 2HB TRP 3 -3.839 -7.817 4.886
19 HD1 TRP 3 HD TRP 3 -5.259 -7.378 2.675
20 HE1 TRP 3 1HE TRP 3 -4.883 -7.560 0.080
21 HE3 TRP 3 3HE TRP 3 -0.219 -8.215 2.870
22 HZ2 TRP 3 2HZ TRP 3 -2.571 -7.960 -1.540
23 HZ3 TRP 3 3HZ TRP 3 1.016 -8.521 0.754
24 HH2 TRP 3 HH TRP 3 -0.139 -8.388 -1.417
25 H GLY 4 H GLY 4 -1.411 -4.973 3.194
26 1HA GLY 4 1HA GLY 4 1.396 -4.539 4.055
27 2HA GLY 4 2HA GLY 4 1.372 -5.924 2.967
28 H GLU 5 H GLU 5 0.202 -5.477 0.700
29 HA GLU 5 HA GLU 5 0.061 -2.588 -0.023
30 1HB GLU 5 1HB GLU 5 2.531 -3.668 -0.399
31 2HB GLU 5 2HB GLU 5 1.794 -4.400 -1.798
32 1HG GLU 5 1HG GLU 5 2.771 -2.379 -2.593
33 2HG GLU 5 2HG GLU 5 1.052 -2.020 -2.535
34 H SER 6 H SER 6 -1.919 -2.519 -0.717
35 HA SER 6 HA SER 6 -2.898 -4.503 -2.839
36 1HB SER 6 1HB SER 6 -5.122 -4.607 -1.787
37 2HB SER 6 2HB SER 6 -3.863 -5.256 -0.743
38 HG SER 6 HG SER 6 -5.325 -3.898 0.350
39 H GLY 7 H GLY 7 -3.081 -3.340 -4.603
40 1HA GLY 7 1HA GLY 7 -4.339 -1.830 -6.053
41 2HA GLY 7 2HA GLY 7 -4.889 -0.896 -4.688
42 H LYS 8 H LYS 8 -2.982 0.276 -3.525
43 HA LYS 8 HA LYS 8 -1.897 2.190 -5.447
44 1HB LYS 8 1HB LYS 8 -0.990 3.424 -3.575
45 2HB LYS 8 2HB LYS 8 -2.644 2.940 -3.291
46 1HG LYS 8 1HG LYS 8 -1.796 1.059 -1.757
47 2HG LYS 8 2HG LYS 8 -0.148 1.636 -2.003
48 1HD LYS 8 1HD LYS 8 -0.759 3.880 -1.045
49 2HD LYS 8 2HD LYS 8 -2.437 3.357 -0.852
50 1HE LYS 8 1HE LYS 8 -1.664 1.513 0.749
51 2HE LYS 8 2HE LYS 8 0.001 2.086 0.585
52 1HZ LYS 8 1HZ LYS 8 -1.084 3.066 2.533
53 2HZ LYS 8 2HZ LYS 8 -0.735 4.270 1.453
54 3HZ LYS 8 3HZ LYS 8 -2.282 3.725 1.612
55 H LEU 9 H LEU 9 -0.023 2.418 -6.402
56 HA LEU 9 HA LEU 9 2.063 0.336 -6.209
57 1HB LEU 9 1HB LEU 9 1.291 1.513 -8.387
58 2HB LEU 9 2HB LEU 9 2.048 2.964 -7.817
59 HG LEU 9 HG LEU 9 4.235 1.174 -7.751
60 1HD1 LEU 9 1HD1 LEU 9 4.240 -0.116 -9.880
61 2HD1 LEU 9 2HD1 LEU 9 2.910 -0.682 -8.851
62 3HD1 LEU 9 3HD1 LEU 9 2.576 0.382 -10.240
63 1HD2 LEU 9 1HD2 LEU 9 3.361 2.912 -10.140
64 2HD2 LEU 9 2HD2 LEU 9 4.269 3.471 -8.713
65 3HD2 LEU 9 3HD2 LEU 9 5.005 2.301 -9.824
66 H ILE 10 H ILE 10 1.783 3.243 -4.522
67 HA ILE 10 HA ILE 10 4.711 3.272 -3.795
68 HB ILE 10 HB ILE 10 4.424 5.320 -4.933
69 1HG1 ILE 10 1HG1 ILE 10 5.273 6.911 -3.241
70 2HG1 ILE 10 2HG1 ILE 10 4.700 5.898 -1.925
71 1HG2 ILE 10 1HG2 ILE 10 3.022 7.214 -4.232
72 2HG2 ILE 10 2HG2 ILE 10 1.985 5.829 -4.615
73 3HG2 ILE 10 3HG2 ILE 10 2.293 6.265 -2.917
74 1HD1 ILE 10 1HD1 ILE 10 6.364 4.117 -2.506
75 2HD1 ILE 10 2HD1 ILE 10 6.854 5.007 -3.969
76 3HD1 ILE 10 3HD1 ILE 10 7.190 5.677 -2.351
77 1HN DNP 11 H DNP 11 4.472 1.926 -1.995
78 HA DNP 11 HA DNP 11 2.180 1.842 -0.230
79 1HB DNP 11 1HB DNP 11 4.940 0.574 0.082
80 2HB DNP 11 2HB DNP 11 3.537 0.199 1.055
81 3HG DNP 11 HG DNP 11 4.142 -0.928 -1.542
82 H THR 12 H THR 12 2.413 4.369 0.272
83 HA THR 12 HA THR 12 4.201 5.243 2.303
84 HB THR 12 HB THR 12 2.597 7.095 2.787
85 HG1 THR 12 1HG THR 12 0.758 7.202 1.446
86 1HG2 THR 12 1HG2 THR 12 2.646 8.174 0.565
87 2HG2 THR 12 2HG2 THR 12 4.182 7.324 0.847
88 3HG2 THR 12 3HG2 THR 12 2.957 6.618 -0.238
89 H THR 13 H THR 13 0.779 4.377 3.015
90 HA THR 13 HA THR 13 1.632 3.536 5.844
91 HB THR 13 HB THR 13 -0.762 3.841 6.481
92 HG1 THR 13 1HG THR 13 -2.012 5.158 5.108
93 1HG2 THR 13 1HG2 THR 13 0.521 6.423 5.393
94 2HG2 THR 13 2HG2 THR 13 -0.750 6.313 6.635
95 3HG2 THR 13 3HG2 THR 13 0.876 5.676 6.971
96 H ALA 14 H ALA 14 2.099 1.432 5.669
97 HA ALA 14 HA ALA 14 0.496 -0.480 3.979
98 1HB ALA 14 1HB ALA 14 2.965 -0.678 4.046
99 2HB ALA 14 2HB ALA 14 2.930 -0.980 5.805
100 3HB ALA 14 3HB ALA 14 2.202 -2.148 4.679
101 HXT ALA 14 HC ALA 14 -1.336 0.064 5.095
Start of MODEL 14
1 1H ACE 1 1H1 ACE 1 -2.504 1.368 6.955
2 2H ACE 1 2H1 ACE 1 -2.937 0.732 8.562
3 3H ACE 1 3H1 ACE 1 -1.433 0.194 7.775
4 H ILE 2 H ILE 2 -1.892 -0.640 5.464
5 HA ILE 2 HA ILE 2 -4.351 -2.433 5.345
6 HB ILE 2 HB ILE 2 -3.932 -2.629 2.896
7 1HG1 ILE 2 1HG1 ILE 2 -1.927 -0.322 2.987
8 2HG1 ILE 2 2HG1 ILE 2 -1.396 -1.992 3.006
9 1HG2 ILE 2 1HG2 ILE 2 -5.590 -0.998 3.771
10 2HG2 ILE 2 2HG2 ILE 2 -4.357 0.284 3.749
11 3HG2 ILE 2 3HG2 ILE 2 -4.889 -0.477 2.231
12 1HD1 ILE 2 1HD1 ILE 2 -3.101 -0.773 0.740
13 2HD1 ILE 2 2HD1 ILE 2 -1.362 -1.137 0.694
14 3HD1 ILE 2 3HD1 ILE 2 -2.540 -2.463 0.827
15 H TRP 3 H TRP 3 -4.078 -4.612 4.680
16 HA TRP 3 HA TRP 3 -2.199 -6.191 5.915
17 1HB TRP 3 1HB TRP 3 -2.836 -8.115 4.594
18 2HB TRP 3 2HB TRP 3 -4.228 -7.126 4.925
19 HD1 TRP 3 HD TRP 3 -5.645 -6.195 2.805
20 HE1 TRP 3 1HE TRP 3 -5.557 -6.455 0.190
21 HE3 TRP 3 3HE TRP 3 -1.154 -8.631 2.612
22 HZ2 TRP 3 2HZ TRP 3 -3.659 -7.618 -1.600
23 HZ3 TRP 3 3HZ TRP 3 -0.256 -9.295 0.408
24 HH2 TRP 3 HH TRP 3 -1.484 -8.787 -1.666
25 H GLY 4 H GLY 4 -1.528 -4.965 2.827
26 1HA GLY 4 1HA GLY 4 1.414 -5.212 3.092
27 2HA GLY 4 2HA GLY 4 0.849 -6.499 2.023
28 H GLU 5 H GLU 5 -0.293 -5.774 -0.108
29 HA GLU 5 HA GLU 5 -0.367 -2.856 -0.602
30 1HB GLU 5 1HB GLU 5 2.041 -4.066 -1.244
31 2HB GLU 5 2HB GLU 5 1.167 -4.461 -2.696
32 1HG GLU 5 1HG GLU 5 2.318 -2.399 -3.119
33 2HG GLU 5 2HG GLU 5 0.617 -1.972 -2.982
34 H SER 6 H SER 6 -2.205 -2.470 -1.464
35 HA SER 6 HA SER 6 -3.370 -4.163 -3.684
36 1HB SER 6 1HB SER 6 -5.586 -4.435 -2.599
37 2HB SER 6 2HB SER 6 -4.320 -5.294 -1.733
38 HG SER 6 HG SER 6 -5.261 -2.703 -1.041
39 H GLY 7 H GLY 7 -3.593 -2.650 -5.176
40 1HA GLY 7 1HA GLY 7 -4.908 -0.850 -6.213
41 2HA GLY 7 2HA GLY 7 -5.301 -0.169 -4.655
42 H LYS 8 H LYS 8 -3.272 0.680 -3.441
43 HA LYS 8 HA LYS 8 -2.104 2.794 -5.112
44 1HB LYS 8 1HB LYS 8 -1.056 3.683 -3.122
45 2HB LYS 8 2HB LYS 8 -2.746 3.322 -2.866
46 1HG LYS 8 1HG LYS 8 -2.112 1.230 -1.569
47 2HG LYS 8 2HG LYS 8 -0.404 1.584 -1.828
48 1HD LYS 8 1HD LYS 8 -0.613 3.752 -0.599
49 2HD LYS 8 2HD LYS 8 -2.350 3.502 -0.393
50 1HE LYS 8 1HE LYS 8 -1.909 1.420 0.979
51 2HE LYS 8 2HE LYS 8 -0.167 1.630 0.771
52 1HZ LYS 8 1HZ LYS 8 -0.380 3.816 1.897
53 2HZ LYS 8 2HZ LYS 8 -1.995 3.578 2.117
54 3HZ LYS 8 3HZ LYS 8 -0.912 2.591 2.873
55 H LEU 9 H LEU 9 -0.239 2.975 -6.101
56 HA LEU 9 HA LEU 9 1.659 0.722 -6.233
57 1HB LEU 9 1HB LEU 9 0.955 2.241 -8.214
58 2HB LEU 9 2HB LEU 9 1.853 3.531 -7.483
59 HG LEU 9 HG LEU 9 3.867 1.562 -7.721
60 1HD1 LEU 9 1HD1 LEU 9 2.093 1.257 -10.238
61 2HD1 LEU 9 2HD1 LEU 9 3.711 0.571 -10.000
62 3HD1 LEU 9 3HD1 LEU 9 2.356 -0.007 -9.011
63 1HD2 LEU 9 1HD2 LEU 9 4.092 3.954 -8.376
64 2HD2 LEU 9 2HD2 LEU 9 4.696 2.883 -9.653
65 3HD2 LEU 9 3HD2 LEU 9 3.108 3.673 -9.834
66 H ILE 10 H ILE 10 1.673 3.389 -4.172
67 HA ILE 10 HA ILE 10 4.601 3.058 -3.523
68 HB ILE 10 HB ILE 10 4.480 5.249 -4.413
69 1HG1 ILE 10 1HG1 ILE 10 5.503 6.547 -2.564
70 2HG1 ILE 10 2HG1 ILE 10 4.890 5.414 -1.370
71 1HG2 ILE 10 1HG2 ILE 10 3.280 7.163 -3.448
72 2HG2 ILE 10 2HG2 ILE 10 2.107 5.934 -3.950
73 3HG2 ILE 10 3HG2 ILE 10 2.498 6.137 -2.226
74 1HD1 ILE 10 1HD1 ILE 10 7.337 5.063 -1.927
75 2HD1 ILE 10 2HD1 ILE 10 6.382 3.606 -2.252
76 3HD1 ILE 10 3HD1 ILE 10 6.897 4.646 -3.604
77 1HN DNP 11 H DNP 11 4.250 1.523 -1.896
78 HA DNP 11 HA DNP 11 1.992 1.450 -0.085
79 1HB DNP 11 1HB DNP 11 4.623 -0.091 0.067
80 2HB DNP 11 2HB DNP 11 3.157 -0.467 0.941
81 3HG DNP 11 HG DNP 11 3.790 -1.304 -1.758
82 H THR 12 H THR 12 2.503 3.887 0.666
83 HA THR 12 HA THR 12 4.422 4.348 2.714
84 HB THR 12 HB THR 12 3.076 6.339 3.388
85 HG1 THR 12 1HG THR 12 1.253 6.794 2.096
86 1HG2 THR 12 1HG2 THR 12 3.247 7.594 1.275
87 2HG2 THR 12 2HG2 THR 12 4.656 6.522 1.434
88 3HG2 THR 12 3HG2 THR 12 3.327 6.090 0.328
89 H THR 13 H THR 13 0.932 3.954 3.501
90 HA THR 13 HA THR 13 1.730 2.941 6.279
91 HB THR 13 HB THR 13 -0.672 3.267 6.899
92 HG1 THR 13 1HG THR 13 -1.864 4.662 5.564
93 1HG2 THR 13 1HG2 THR 13 0.716 5.849 5.950
94 2HG2 THR 13 2HG2 THR 13 -0.589 5.726 7.155
95 3HG2 THR 13 3HG2 THR 13 1.004 5.023 7.502
96 H ALA 14 H ALA 14 2.184 0.861 6.037
97 HA ALA 14 HA ALA 14 -0.030 -1.059 5.157
98 1HB ALA 14 1HB ALA 14 1.473 -0.901 3.195
99 2HB ALA 14 2HB ALA 14 2.897 -1.282 4.193
100 3HB ALA 14 3HB ALA 14 1.616 -2.498 3.955
101 HXT ALA 14 HC ALA 14 3.231 -1.506 6.146
Start of MODEL 15
1 1H ACE 1 1H1 ACE 1 -8.590 -10.000 -3.972
2 2H ACE 1 2H1 ACE 1 -9.244 -9.220 -2.512
3 3H ACE 1 3H1 ACE 1 -9.378 -8.409 -4.102
4 H ILE 2 H ILE 2 -8.370 -6.868 -2.339
5 HA ILE 2 HA ILE 2 -5.338 -6.809 -2.781
6 HB ILE 2 HB ILE 2 -7.118 -4.378 -2.321
7 1HG1 ILE 2 1HG1 ILE 2 -7.714 -5.197 -4.537
8 2HG1 ILE 2 2HG1 ILE 2 -6.820 -3.707 -4.671
9 1HG2 ILE 2 1HG2 ILE 2 -5.150 -2.993 -3.055
10 2HG2 ILE 2 2HG2 ILE 2 -4.853 -3.867 -1.552
11 3HG2 ILE 2 3HG2 ILE 2 -4.138 -4.459 -3.068
12 1HD1 ILE 2 1HD1 ILE 2 -6.124 -5.315 -6.440
13 2HD1 ILE 2 2HD1 ILE 2 -4.738 -5.006 -5.370
14 3HD1 ILE 2 3HD1 ILE 2 -5.657 -6.527 -5.226
15 H TRP 3 H TRP 3 -4.062 -6.456 -1.061
16 HA TRP 3 HA TRP 3 -4.911 -7.275 1.562
17 1HB TRP 3 1HB TRP 3 -2.731 -7.066 2.392
18 2HB TRP 3 2HB TRP 3 -2.590 -7.589 0.744
19 HD1 TRP 3 HD TRP 3 -1.083 -6.022 -0.927
20 HE1 TRP 3 1HE TRP 3 0.499 -3.950 -0.613
21 HE3 TRP 3 3HE TRP 3 -2.472 -4.962 3.873
22 HZ2 TRP 3 2HZ TRP 3 1.050 -2.232 1.601
23 HZ3 TRP 3 3HZ TRP 3 -1.308 -3.140 5.068
24 HH2 TRP 3 HH TRP 3 0.426 -1.797 3.949
25 H GLY 4 H GLY 4 -4.357 -4.050 0.595
26 1HA GLY 4 1HA GLY 4 -6.239 -2.515 1.990
27 2HA GLY 4 2HA GLY 4 -5.110 -2.854 3.302
28 H GLU 5 H GLU 5 -5.047 -1.624 -0.149
29 HA GLU 5 HA GLU 5 -3.067 0.522 0.715
30 1HB GLU 5 1HB GLU 5 -1.833 -1.547 -0.034
31 2HB GLU 5 2HB GLU 5 -2.602 -1.465 -1.609
32 1HG GLU 5 1HG GLU 5 -1.436 0.619 -2.175
33 2HG GLU 5 2HG GLU 5 -0.947 0.902 -0.514
34 H SER 6 H SER 6 -4.620 2.057 0.441
35 HA SER 6 HA SER 6 -5.345 2.804 -2.425
36 1HB SER 6 1HB SER 6 -7.472 2.510 -0.207
37 2HB SER 6 2HB SER 6 -7.729 3.330 -1.751
38 HG SER 6 HG SER 6 -8.376 1.161 -1.792
39 H GLY 7 H GLY 7 -4.058 4.550 -2.387
40 1HA GLY 7 1HA GLY 7 -4.769 7.128 -1.755
41 2HA GLY 7 2HA GLY 7 -4.236 6.643 -0.152
42 H LYS 8 H LYS 8 -2.036 6.416 0.232
43 HA LYS 8 HA LYS 8 -0.176 7.680 -1.800
44 1HB LYS 8 1HB LYS 8 -0.288 8.443 0.646
45 2HB LYS 8 2HB LYS 8 0.422 6.904 1.121
46 1HG LYS 8 1HG LYS 8 2.448 7.470 -0.381
47 2HG LYS 8 2HG LYS 8 1.699 9.022 -0.746
48 1HD LYS 8 1HD LYS 8 1.746 9.646 1.697
49 2HD LYS 8 2HD LYS 8 2.428 8.067 2.103
50 1HE LYS 8 1HE LYS 8 4.479 8.580 0.680
51 2HE LYS 8 2HE LYS 8 3.804 10.166 0.280
52 1HZ LYS 8 1HZ LYS 8 5.346 10.306 2.162
53 2HZ LYS 8 2HZ LYS 8 3.832 10.714 2.676
54 3HZ LYS 8 3HZ LYS 8 4.458 9.236 3.050
55 H LEU 9 H LEU 9 1.227 6.506 -2.958
56 HA LEU 9 HA LEU 9 1.291 3.511 -2.721
57 1HB LEU 9 1HB LEU 9 2.550 5.432 -4.776
58 2HB LEU 9 2HB LEU 9 2.786 3.705 -4.797
59 HG LEU 9 HG LEU 9 0.362 3.274 -5.230
60 1HD1 LEU 9 1HD1 LEU 9 0.069 6.351 -5.415
61 2HD1 LEU 9 2HD1 LEU 9 -1.122 5.169 -6.009
62 3HD1 LEU 9 3HD1 LEU 9 -0.782 5.272 -4.280
63 1HD2 LEU 9 1HD2 LEU 9 1.714 5.195 -7.223
64 2HD2 LEU 9 2HD2 LEU 9 2.015 3.446 -7.085
65 3HD2 LEU 9 3HD2 LEU 9 0.420 4.028 -7.590
66 H ILE 10 H ILE 10 2.271 3.560 -0.611
67 HA ILE 10 HA ILE 10 5.265 3.063 -0.828
68 HB ILE 10 HB ILE 10 5.501 3.968 1.558
69 1HG1 ILE 10 1HG1 ILE 10 4.219 6.146 2.026
70 2HG1 ILE 10 2HG1 ILE 10 2.999 5.624 0.884
71 1HG2 ILE 10 1HG2 ILE 10 5.207 6.022 -0.705
72 2HG2 ILE 10 2HG2 ILE 10 6.216 6.180 0.754
73 3HG2 ILE 10 3HG2 ILE 10 6.602 4.946 -0.454
74 1HD1 ILE 10 1HD1 ILE 10 2.399 5.204 3.293
75 2HD1 ILE 10 2HD1 ILE 10 2.428 3.683 2.376
76 3HD1 ILE 10 3HD1 ILE 10 3.785 4.103 3.463
77 1HN DNP 11 H DNP 11 3.921 1.062 -1.302
78 HA DNP 11 HA DNP 11 3.054 -0.488 1.155
79 1HB DNP 11 1HB DNP 11 2.875 -1.114 -1.841
80 2HB DNP 11 2HB DNP 11 2.359 -2.211 -0.565
81 3HG DNP 11 HG DNP 11 0.982 0.188 0.078
82 H THR 12 H THR 12 5.571 -0.301 1.845
83 HA THR 12 HA THR 12 7.406 -2.167 0.667
84 HB THR 12 HB THR 12 8.069 -0.235 2.015
85 HG1 THR 12 1HG THR 12 9.723 -1.357 3.110
86 1HG2 THR 12 1HG2 THR 12 7.371 -1.853 4.554
87 2HG2 THR 12 2HG2 THR 12 8.241 -0.303 4.484
88 3HG2 THR 12 3HG2 THR 12 6.527 -0.377 4.021
89 H THR 13 H THR 13 4.938 -2.889 3.053
90 HA THR 13 HA THR 13 5.576 -5.796 2.831
91 HB THR 13 HB THR 13 7.027 -5.204 4.728
92 HG1 THR 13 1HG THR 13 4.830 -6.785 5.517
93 1HG2 THR 13 1HG2 THR 13 6.163 -4.795 7.013
94 2HG2 THR 13 2HG2 THR 13 5.724 -3.425 5.969
95 3HG2 THR 13 3HG2 THR 13 4.497 -4.641 6.416
96 H ALA 14 H ALA 14 3.807 -6.995 2.810
97 HA ALA 14 HA ALA 14 1.131 -5.652 2.915
98 1HB ALA 14 1HB ALA 14 1.656 -7.179 1.040
99 2HB ALA 14 2HB ALA 14 1.863 -8.550 2.164
100 3HB ALA 14 3HB ALA 14 0.269 -7.783 1.965
101 HXT ALA 14 HC ALA 14 0.717 -5.212 4.846
Start of MODEL 16
1 1H ACE 1 1H1 ACE 1 -9.730 -8.706 -2.680
2 2H ACE 1 2H1 ACE 1 -9.855 -7.874 -4.260
3 3H ACE 1 3H1 ACE 1 -9.142 -9.502 -4.159
4 H ILE 2 H ILE 2 -8.741 -6.400 -2.502
5 HA ILE 2 HA ILE 2 -5.719 -6.479 -3.009
6 HB ILE 2 HB ILE 2 -7.373 -3.973 -2.481
7 1HG1 ILE 2 1HG1 ILE 2 -8.050 -4.735 -4.694
8 2HG1 ILE 2 2HG1 ILE 2 -7.089 -3.288 -4.829
9 1HG2 ILE 2 1HG2 ILE 2 -5.356 -2.674 -3.239
10 2HG2 ILE 2 2HG2 ILE 2 -5.072 -3.579 -1.752
11 3HG2 ILE 2 3HG2 ILE 2 -4.416 -4.186 -3.289
12 1HD1 ILE 2 1HD1 ILE 2 -6.505 -4.905 -6.630
13 2HD1 ILE 2 2HD1 ILE 2 -5.085 -4.676 -5.585
14 3HD1 ILE 2 3HD1 ILE 2 -6.075 -6.153 -5.440
15 H TRP 3 H TRP 3 -4.391 -6.207 -1.315
16 HA TRP 3 HA TRP 3 -5.222 -7.026 1.314
17 1HB TRP 3 1HB TRP 3 -3.017 -6.940 2.098
18 2HB TRP 3 2HB TRP 3 -2.941 -7.448 0.441
19 HD1 TRP 3 HD TRP 3 -1.387 -5.948 -1.243
20 HE1 TRP 3 1HE TRP 3 0.327 -3.983 -0.933
21 HE3 TRP 3 3HE TRP 3 -2.615 -4.874 3.597
22 HZ2 TRP 3 2HZ TRP 3 1.028 -2.338 1.292
23 HZ3 TRP 3 3HZ TRP 3 -1.309 -3.154 4.795
24 HH2 TRP 3 HH TRP 3 0.484 -1.905 3.660
25 H GLY 4 H GLY 4 -4.519 -3.816 0.388
26 1HA GLY 4 1HA GLY 4 -6.293 -2.212 1.842
27 2HA GLY 4 2HA GLY 4 -5.167 -2.638 3.130
28 H GLU 5 H GLU 5 -5.085 -1.333 -0.293
29 HA GLU 5 HA GLU 5 -2.985 0.687 0.597
30 1HB GLU 5 1HB GLU 5 -1.865 -1.411 -0.231
31 2HB GLU 5 2HB GLU 5 -2.660 -1.254 -1.788
32 1HG GLU 5 1HG GLU 5 -1.407 0.777 -2.336
33 2HG GLU 5 2HG GLU 5 -0.889 1.018 -0.679
34 H SER 6 H SER 6 -4.497 2.285 0.415
35 HA SER 6 HA SER 6 -5.166 3.212 -2.403
36 1HB SER 6 1HB SER 6 -7.369 2.864 -0.266
37 2HB SER 6 2HB SER 6 -7.553 3.730 -1.793
38 HG SER 6 HG SER 6 -6.841 1.719 -2.817
39 H GLY 7 H GLY 7 -3.801 4.894 -2.190
40 1HA GLY 7 1HA GLY 7 -4.469 7.457 -1.431
41 2HA GLY 7 2HA GLY 7 -4.011 6.855 0.156
42 H LYS 8 H LYS 8 -1.837 6.476 0.590
43 HA LYS 8 HA LYS 8 0.146 7.835 -1.256
44 1HB LYS 8 1HB LYS 8 -0.022 8.373 1.246
45 2HB LYS 8 2HB LYS 8 0.607 6.768 1.596
46 1HG LYS 8 1HG LYS 8 2.705 7.383 0.212
47 2HG LYS 8 2HG LYS 8 2.035 8.995 -0.016
48 1HD LYS 8 1HD LYS 8 2.025 9.368 2.479
49 2HD LYS 8 2HD LYS 8 2.629 7.728 2.741
50 1HE LYS 8 1HE LYS 8 4.744 8.294 1.435
51 2HE LYS 8 2HE LYS 8 4.147 9.941 1.185
52 1HZ LYS 8 1HZ LYS 8 4.119 10.235 3.626
53 2HZ LYS 8 2HZ LYS 8 4.674 8.700 3.858
54 3HZ LYS 8 3HZ LYS 8 5.632 9.819 3.114
55 H LEU 9 H LEU 9 1.506 6.700 -2.500
56 HA LEU 9 HA LEU 9 1.451 3.695 -2.508
57 1HB LEU 9 1HB LEU 9 2.813 5.724 -4.383
58 2HB LEU 9 2HB LEU 9 2.987 3.998 -4.542
59 HG LEU 9 HG LEU 9 0.556 3.693 -5.039
60 1HD1 LEU 9 1HD1 LEU 9 0.379 6.784 -4.981
61 2HD1 LEU 9 2HD1 LEU 9 -0.845 5.698 -5.682
62 3HD1 LEU 9 3HD1 LEU 9 -0.529 5.651 -3.947
63 1HD2 LEU 9 1HD2 LEU 9 2.009 5.715 -6.853
64 2HD2 LEU 9 2HD2 LEU 9 2.244 3.950 -6.853
65 3HD2 LEU 9 3HD2 LEU 9 0.680 4.630 -7.330
66 H ILE 10 H ILE 10 2.399 3.524 -0.392
67 HA ILE 10 HA ILE 10 5.377 2.935 -0.615
68 HB ILE 10 HB ILE 10 5.604 3.608 1.847
69 1HG1 ILE 10 1HG1 ILE 10 4.390 5.781 2.494
70 2HG1 ILE 10 2HG1 ILE 10 3.171 5.405 1.295
71 1HG2 ILE 10 1HG2 ILE 10 5.418 5.869 -0.223
72 2HG2 ILE 10 2HG2 ILE 10 6.407 5.859 1.258
73 3HG2 ILE 10 3HG2 ILE 10 6.772 4.726 -0.052
74 1HD1 ILE 10 1HD1 ILE 10 2.523 4.794 3.649
75 2HD1 ILE 10 2HD1 ILE 10 2.513 3.360 2.600
76 3HD1 ILE 10 3HD1 ILE 10 3.868 3.634 3.736
77 1HN DNP 11 H DNP 11 3.968 1.041 -1.294
78 HA DNP 11 HA DNP 11 3.004 -0.701 0.989
79 1HB DNP 11 1HB DNP 11 2.874 -1.052 -2.056
80 2HB DNP 11 2HB DNP 11 2.282 -2.230 -0.889
81 3HG DNP 11 HG DNP 11 1.012 0.220 -0.117
82 H THR 12 H THR 12 5.517 -0.662 1.733
83 HA THR 12 HA THR 12 7.289 -2.511 0.411
84 HB THR 12 HB THR 12 8.055 -0.706 1.863
85 HG1 THR 12 1HG THR 12 9.303 -2.547 1.396
86 1HG2 THR 12 1HG2 THR 12 7.246 -2.404 4.313
87 2HG2 THR 12 2HG2 THR 12 8.210 -0.910 4.324
88 3HG2 THR 12 3HG2 THR 12 6.497 -0.853 3.852
89 H THR 13 H THR 13 4.826 -3.259 2.816
90 HA THR 13 HA THR 13 5.273 -6.170 2.352
91 HB THR 13 HB THR 13 6.849 -5.807 4.213
92 HG1 THR 13 1HG THR 13 5.984 -7.509 5.453
93 1HG2 THR 13 1HG2 THR 13 6.120 -5.527 6.562
94 2HG2 THR 13 2HG2 THR 13 5.695 -4.064 5.646
95 3HG2 THR 13 3HG2 THR 13 4.436 -5.256 6.065
96 H ALA 14 H ALA 14 3.441 -7.259 2.343
97 HA ALA 14 HA ALA 14 0.862 -5.791 2.638
98 1HB ALA 14 1HB ALA 14 1.217 -7.320 0.716
99 2HB ALA 14 2HB ALA 14 1.372 -8.721 1.808
100 3HB ALA 14 3HB ALA 14 -0.173 -7.845 1.680
101 HXT ALA 14 HC ALA 14 2.139 -8.675 4.049
Start of MODEL 17
1 1H ACE 1 1H1 ACE 1 -6.911 -9.266 -0.599
2 2H ACE 1 2H1 ACE 1 -6.008 -10.348 0.489
3 3H ACE 1 3H1 ACE 1 -7.049 -9.077 1.176
4 H ILE 2 H ILE 2 -6.485 -6.858 0.128
5 HA ILE 2 HA ILE 2 -3.477 -6.421 -0.083
6 HB ILE 2 HB ILE 2 -5.617 -4.357 -0.711
7 1HG1 ILE 2 1HG1 ILE 2 -5.925 -6.113 -2.377
8 2HG1 ILE 2 2HG1 ILE 2 -5.227 -4.703 -3.128
9 1HG2 ILE 2 1HG2 ILE 2 -3.816 -3.116 -1.939
10 2HG2 ILE 2 2HG2 ILE 2 -3.505 -3.232 -0.205
11 3HG2 ILE 2 3HG2 ILE 2 -2.609 -4.274 -1.333
12 1HD1 ILE 2 1HD1 ILE 2 -4.183 -6.796 -4.007
13 2HD1 ILE 2 2HD1 ILE 2 -2.949 -5.830 -3.171
14 3HD1 ILE 2 3HD1 ILE 2 -3.646 -7.264 -2.377
15 H TRP 3 H TRP 3 -2.437 -5.303 1.397
16 HA TRP 3 HA TRP 3 -3.496 -5.015 4.066
17 1HB TRP 3 1HB TRP 3 -1.420 -4.590 4.881
18 2HB TRP 3 2HB TRP 3 -1.069 -5.514 3.458
19 HD1 TRP 3 HD TRP 3 0.354 -4.142 1.401
20 HE1 TRP 3 1HE TRP 3 1.807 -1.966 1.395
21 HE3 TRP 3 3HE TRP 3 -1.278 -2.318 5.898
22 HZ2 TRP 3 2HZ TRP 3 2.218 0.123 3.281
23 HZ3 TRP 3 3HZ TRP 3 -0.301 -0.210 6.742
24 HH2 TRP 3 HH TRP 3 1.421 0.992 5.454
25 H GLY 4 H GLY 4 -2.948 -2.462 1.872
26 1HA GLY 4 1HA GLY 4 -4.951 -0.585 2.643
27 2HA GLY 4 2HA GLY 4 -3.649 -0.230 3.781
28 H GLU 5 H GLU 5 -4.252 -0.553 0.191
29 HA GLU 5 HA GLU 5 -2.116 1.596 -0.295
30 1HB GLU 5 1HB GLU 5 -1.185 -0.645 -0.628
31 2HB GLU 5 2HB GLU 5 -2.493 -1.112 -1.709
32 1HG GLU 5 1HG GLU 5 -1.699 0.383 -3.484
33 2HG GLU 5 2HG GLU 5 -0.568 1.184 -2.391
34 H SER 6 H SER 6 -3.593 3.172 -0.596
35 HA SER 6 HA SER 6 -5.143 3.162 -3.202
36 1HB SER 6 1HB SER 6 -6.806 2.313 -1.534
37 2HB SER 6 2HB SER 6 -6.564 3.738 -0.518
38 HG SER 6 HG SER 6 -7.272 5.017 -2.261
39 H GLY 7 H GLY 7 -3.794 4.694 -3.978
40 1HA GLY 7 1HA GLY 7 -3.629 7.137 -4.484
41 2HA GLY 7 2HA GLY 7 -4.020 7.544 -2.830
42 H LYS 8 H LYS 8 -2.343 6.658 -1.196
43 HA LYS 8 HA LYS 8 0.289 7.829 -1.860
44 1HB LYS 8 1HB LYS 8 -0.874 7.940 0.405
45 2HB LYS 8 2HB LYS 8 -0.551 6.227 0.640
46 1HG LYS 8 1HG LYS 8 1.964 6.746 0.485
47 2HG LYS 8 2HG LYS 8 1.572 8.456 0.306
48 1HD LYS 8 1HD LYS 8 0.443 8.446 2.563
49 2HD LYS 8 2HD LYS 8 0.754 6.714 2.728
50 1HE LYS 8 1HE LYS 8 3.262 7.148 2.632
51 2HE LYS 8 2HE LYS 8 2.955 8.884 2.477
52 1HZ LYS 8 1HZ LYS 8 3.372 8.260 4.796
53 2HZ LYS 8 2HZ LYS 8 1.825 8.816 4.660
54 3HZ LYS 8 3HZ LYS 8 2.109 7.199 4.803
55 H LEU 9 H LEU 9 2.166 6.854 -2.386
56 HA LEU 9 HA LEU 9 2.172 3.989 -3.254
57 1HB LEU 9 1HB LEU 9 4.395 6.113 -3.318
58 2HB LEU 9 2HB LEU 9 4.557 4.545 -4.034
59 HG LEU 9 HG LEU 9 2.155 6.097 -5.053
60 1HD1 LEU 9 1HD1 LEU 9 5.002 7.061 -5.738
61 2HD1 LEU 9 2HD1 LEU 9 3.490 7.598 -6.514
62 3HD1 LEU 9 3HD1 LEU 9 3.784 7.964 -4.804
63 1HD2 LEU 9 1HD2 LEU 9 4.417 4.616 -6.569
64 2HD2 LEU 9 2HD2 LEU 9 2.848 3.901 -6.121
65 3HD2 LEU 9 3HD2 LEU 9 2.918 5.249 -7.273
66 H ILE 10 H ILE 10 1.872 2.977 -1.315
67 HA ILE 10 HA ILE 10 4.406 2.217 0.153
68 HB ILE 10 HB ILE 10 3.018 2.155 2.347
69 1HG1 ILE 10 1HG1 ILE 10 1.656 4.264 2.791
70 2HG1 ILE 10 2HG1 ILE 10 1.494 4.495 1.063
71 1HG2 ILE 10 1HG2 ILE 10 4.172 4.835 1.398
72 2HG2 ILE 10 2HG2 ILE 10 4.005 4.284 3.082
73 3HG2 ILE 10 3HG2 ILE 10 5.118 3.448 1.990
74 1HD1 ILE 10 1HD1 ILE 10 -0.521 3.437 2.153
75 2HD1 ILE 10 2HD1 ILE 10 0.152 2.371 0.903
76 3HD1 ILE 10 3HD1 ILE 10 0.456 2.034 2.629
77 1HN DNP 11 H DNP 11 3.951 0.597 -1.557
78 HA DNP 11 HA DNP 11 1.895 -1.528 -0.734
79 1HB DNP 11 1HB DNP 11 3.286 -1.028 -3.420
80 2HB DNP 11 2HB DNP 11 2.208 -2.367 -3.091
81 3HG DNP 11 HG DNP 11 1.370 0.574 -2.975
82 H THR 12 H THR 12 3.840 -1.771 1.074
83 HA THR 12 HA THR 12 5.999 -3.525 0.290
84 HB THR 12 HB THR 12 6.107 -2.053 2.226
85 HG1 THR 12 1HG THR 12 6.447 -4.791 2.823
86 1HG2 THR 12 1HG2 THR 12 4.323 -4.045 3.775
87 2HG2 THR 12 2HG2 THR 12 5.237 -2.682 4.460
88 3HG2 THR 12 3HG2 THR 12 3.879 -2.371 3.360
89 H THR 13 H THR 13 2.757 -4.450 1.343
90 HA THR 13 HA THR 13 3.352 -7.299 0.588
91 HB THR 13 HB THR 13 4.005 -7.387 2.922
92 HG1 THR 13 1HG THR 13 3.099 -9.138 1.887
93 1HG2 THR 13 1HG2 THR 13 2.458 -7.346 4.821
94 2HG2 THR 13 2HG2 THR 13 2.447 -5.736 4.069
95 3HG2 THR 13 3HG2 THR 13 1.092 -6.865 3.803
96 H ALA 14 H ALA 14 2.139 -6.348 -1.125
97 HA ALA 14 HA ALA 14 -0.822 -5.895 -0.722
98 1HB ALA 14 1HB ALA 14 0.513 -4.376 -2.183
99 2HB ALA 14 2HB ALA 14 0.924 -5.730 -3.265
100 3HB ALA 14 3HB ALA 14 -0.760 -5.189 -3.107
101 HXT ALA 14 HC ALA 14 -1.275 -7.864 -0.015
Start of MODEL 18
1 1H ACE 1 1H1 ACE 1 -10.063 -7.005 1.177
2 2H ACE 1 2H1 ACE 1 -10.671 -6.314 -0.358
3 3H ACE 1 3H1 ACE 1 -10.305 -8.052 -0.242
4 H ILE 2 H ILE 2 -8.679 -5.002 0.514
5 HA ILE 2 HA ILE 2 -6.206 -5.886 -1.064
6 HB ILE 2 HB ILE 2 -7.007 -3.005 -0.471
7 1HG1 ILE 2 1HG1 ILE 2 -8.651 -3.819 -2.077
8 2HG1 ILE 2 2HG1 ILE 2 -7.582 -2.676 -2.843
9 1HG2 ILE 2 1HG2 ILE 2 -5.274 -2.333 -2.165
10 2HG2 ILE 2 2HG2 ILE 2 -4.579 -3.111 -0.742
11 3HG2 ILE 2 3HG2 ILE 2 -4.727 -4.025 -2.260
12 1HD1 ILE 2 1HD1 ILE 2 -8.081 -4.577 -4.372
13 2HD1 ILE 2 2HD1 ILE 2 -6.344 -4.589 -3.993
14 3HD1 ILE 2 3HD1 ILE 2 -7.440 -5.752 -3.202
15 H TRP 3 H TRP 3 -4.270 -5.765 -0.079
16 HA TRP 3 HA TRP 3 -4.083 -6.052 2.779
17 1HB TRP 3 1HB TRP 3 -1.742 -6.355 2.657
18 2HB TRP 3 2HB TRP 3 -2.465 -7.129 1.283
19 HD1 TRP 3 HD TRP 3 -1.540 -6.414 -1.165
20 HE1 TRP 3 1HE TRP 3 0.393 -4.883 -2.073
21 HE3 TRP 3 3HE TRP 3 -0.450 -4.149 3.285
22 HZ2 TRP 3 2HZ TRP 3 2.186 -3.078 -0.828
23 HZ3 TRP 3 3HZ TRP 3 1.449 -2.570 3.374
24 HH2 TRP 3 HH TRP 3 2.752 -2.045 1.357
25 H GLY 4 H GLY 4 -3.259 -3.237 1.026
26 1HA GLY 4 1HA GLY 4 -4.003 -1.146 2.780
27 2HA GLY 4 2HA GLY 4 -2.456 -1.627 3.470
28 H GLU 5 H GLU 5 -3.744 -1.016 0.104
29 HA GLU 5 HA GLU 5 -1.688 1.124 -0.368
30 1HB GLU 5 1HB GLU 5 -0.405 -0.951 -0.742
31 2HB GLU 5 2HB GLU 5 -1.579 -1.552 -1.904
32 1HG GLU 5 1HG GLU 5 -0.940 0.088 -3.579
33 2HG GLU 5 2HG GLU 5 -0.134 1.111 -2.395
34 H SER 6 H SER 6 -3.523 2.368 -0.572
35 HA SER 6 HA SER 6 -4.867 2.319 -3.279
36 1HB SER 6 1HB SER 6 -6.383 0.878 -1.902
37 2HB SER 6 2HB SER 6 -6.572 2.163 -0.704
38 HG SER 6 HG SER 6 -7.451 3.470 -2.346
39 H GLY 7 H GLY 7 -3.795 4.195 -3.670
40 1HA GLY 7 1HA GLY 7 -4.283 6.672 -3.898
41 2HA GLY 7 2HA GLY 7 -4.805 6.743 -2.231
42 H LYS 8 H LYS 8 -2.998 5.980 -0.642
43 HA LYS 8 HA LYS 8 -0.681 7.802 -0.991
44 1HB LYS 8 1HB LYS 8 -1.903 7.363 1.199
45 2HB LYS 8 2HB LYS 8 -1.227 5.739 1.239
46 1HG LYS 8 1HG LYS 8 1.120 6.779 1.297
47 2HG LYS 8 2HG LYS 8 0.383 8.382 1.295
48 1HD LYS 8 1HD LYS 8 -0.806 7.840 3.465
49 2HD LYS 8 2HD LYS 8 -0.106 6.217 3.448
50 1HE LYS 8 1HE LYS 8 2.236 7.227 3.547
51 2HE LYS 8 2HE LYS 8 1.530 8.848 3.585
52 1HZ LYS 8 1HZ LYS 8 1.047 6.723 5.637
53 2HZ LYS 8 2HZ LYS 8 2.016 8.044 5.832
54 3HZ LYS 8 3HZ LYS 8 0.384 8.231 5.673
55 H LEU 9 H LEU 9 1.358 7.322 -1.585
56 HA LEU 9 HA LEU 9 2.003 4.631 -2.747
57 1HB LEU 9 1HB LEU 9 3.626 7.251 -2.638
58 2HB LEU 9 2HB LEU 9 4.238 5.765 -3.312
59 HG LEU 9 HG LEU 9 2.513 5.767 -5.128
60 1HD1 LEU 9 1HD1 LEU 9 1.672 8.529 -4.009
61 2HD1 LEU 9 2HD1 LEU 9 1.224 7.889 -5.610
62 3HD1 LEU 9 3HD1 LEU 9 0.639 7.084 -4.152
63 1HD2 LEU 9 1HD2 LEU 9 4.204 8.335 -4.929
64 2HD2 LEU 9 2HD2 LEU 9 4.781 6.740 -5.470
65 3HD2 LEU 9 3HD2 LEU 9 3.561 7.605 -6.421
66 H ILE 10 H ILE 10 1.905 3.418 -0.866
67 HA ILE 10 HA ILE 10 4.570 3.131 0.564
68 HB ILE 10 HB ILE 10 3.265 2.531 2.702
69 1HG1 ILE 10 1HG1 ILE 10 1.305 4.060 3.266
70 2HG1 ILE 10 2HG1 ILE 10 1.076 4.364 1.557
71 1HG2 ILE 10 1HG2 ILE 10 3.517 5.503 1.981
72 2HG2 ILE 10 2HG2 ILE 10 3.535 4.797 3.615
73 3HG2 ILE 10 3HG2 ILE 10 4.852 4.441 2.487
74 1HD1 ILE 10 1HD1 ILE 10 -0.502 2.640 2.508
75 2HD1 ILE 10 2HD1 ILE 10 0.480 1.938 1.207
76 3HD1 ILE 10 3HD1 ILE 10 0.868 1.584 2.913
77 1HN DNP 11 H DNP 11 4.423 1.696 -1.426
78 HA DNP 11 HA DNP 11 3.067 -0.981 -0.824
79 1HB DNP 11 1HB DNP 11 4.175 0.115 -3.450
80 2HB DNP 11 2HB DNP 11 3.529 -1.498 -3.239
81 3HG DNP 11 HG DNP 11 1.906 1.079 -2.938
82 H THR 12 H THR 12 5.000 -0.959 0.962
83 HA THR 12 HA THR 12 7.561 -1.944 -0.062
84 HB THR 12 HB THR 12 7.459 -0.555 1.892
85 HG1 THR 12 1HG THR 12 8.851 -1.850 3.144
86 1HG2 THR 12 1HG2 THR 12 6.291 -2.896 3.531
87 2HG2 THR 12 2HG2 THR 12 6.861 -1.332 4.150
88 3HG2 THR 12 3HG2 THR 12 5.409 -1.400 3.128
89 H THR 13 H THR 13 4.935 -3.747 1.632
90 HA THR 13 HA THR 13 5.735 -6.221 0.203
91 HB THR 13 HB THR 13 7.415 -6.277 2.020
92 HG1 THR 13 1HG THR 13 6.903 -8.407 2.628
93 1HG2 THR 13 1HG2 THR 13 6.861 -6.914 4.346
94 2HG2 THR 13 2HG2 THR 13 6.169 -5.314 4.001
95 3HG2 THR 13 3HG2 THR 13 5.119 -6.754 4.031
96 H ALA 14 H ALA 14 4.137 -7.679 0.031
97 HA ALA 14 HA ALA 14 1.379 -6.812 0.830
98 1HB ALA 14 1HB ALA 14 1.798 -7.612 -1.480
99 2HB ALA 14 2HB ALA 14 2.280 -9.218 -0.871
100 3HB ALA 14 3HB ALA 14 0.609 -8.642 -0.661
101 HXT ALA 14 HC ALA 14 1.468 -6.989 2.899
Start of MODEL 19
1 1H ACE 1 1H1 ACE 1 -10.930 -6.877 -2.784
2 2H ACE 1 2H1 ACE 1 -10.773 -5.873 -4.257
3 3H ACE 1 3H1 ACE 1 -10.404 -7.614 -4.317
4 H ILE 2 H ILE 2 -9.522 -4.858 -2.281
5 HA ILE 2 HA ILE 2 -6.547 -5.515 -2.616
6 HB ILE 2 HB ILE 2 -7.704 -2.768 -1.982
7 1HG1 ILE 2 1HG1 ILE 2 -8.294 -3.219 -4.307
8 2HG1 ILE 2 2HG1 ILE 2 -7.065 -1.987 -4.227
9 1HG2 ILE 2 1HG2 ILE 2 -5.409 -1.854 -2.455
10 2HG2 ILE 2 2HG2 ILE 2 -5.456 -2.900 -1.035
11 3HG2 ILE 2 3HG2 ILE 2 -4.782 -3.518 -2.560
12 1HD1 ILE 2 1HD1 ILE 2 -5.297 -3.687 -4.933
13 2HD1 ILE 2 2HD1 ILE 2 -6.560 -4.944 -5.009
14 3HD1 ILE 2 3HD1 ILE 2 -6.620 -3.552 -6.112
15 H TRP 3 H TRP 3 -5.328 -5.642 -0.814
16 HA TRP 3 HA TRP 3 -6.532 -6.471 1.671
17 1HB TRP 3 1HB TRP 3 -4.396 -6.798 2.671
18 2HB TRP 3 2HB TRP 3 -4.376 -7.361 1.028
19 HD1 TRP 3 HD TRP 3 -2.424 -6.425 -0.569
20 HE1 TRP 3 1HE TRP 3 -0.346 -4.846 -0.298
21 HE3 TRP 3 3HE TRP 3 -3.613 -4.703 4.092
22 HZ2 TRP 3 2HZ TRP 3 0.591 -3.210 1.828
23 HZ3 TRP 3 3HZ TRP 3 -2.021 -3.199 5.236
24 HH2 TRP 3 HH TRP 3 0.052 -2.465 4.122
25 H GLY 4 H GLY 4 -5.126 -3.409 1.088
26 1HA GLY 4 1HA GLY 4 -6.764 -1.658 2.571
27 2HA GLY 4 2HA GLY 4 -5.775 -2.330 3.859
28 H GLU 5 H GLU 5 -5.038 -1.141 0.490
29 HA GLU 5 HA GLU 5 -3.382 1.122 1.522
30 1HB GLU 5 1HB GLU 5 -1.863 -0.845 1.839
31 2HB GLU 5 2HB GLU 5 -1.991 -1.271 0.144
32 1HG GLU 5 1HG GLU 5 -0.847 0.908 -0.493
33 2HG GLU 5 2HG GLU 5 -0.824 1.402 1.195
34 H SER 6 H SER 6 -4.557 2.462 0.253
35 HA SER 6 HA SER 6 -4.221 2.282 -2.770
36 1HB SER 6 1HB SER 6 -6.391 1.138 -2.282
37 2HB SER 6 2HB SER 6 -6.996 2.575 -1.448
38 HG SER 6 HG SER 6 -6.738 3.728 -3.392
39 H GLY 7 H GLY 7 -2.994 4.041 -2.913
40 1HA GLY 7 1HA GLY 7 -3.905 6.685 -3.177
41 2HA GLY 7 2HA GLY 7 -3.576 6.632 -1.446
42 H LYS 8 H LYS 8 -1.438 6.393 -0.746
43 HA LYS 8 HA LYS 8 0.677 7.351 -2.680
44 1HB LYS 8 1HB LYS 8 0.317 8.384 -0.372
45 2HB LYS 8 2HB LYS 8 0.890 6.890 0.361
46 1HG LYS 8 1HG LYS 8 3.122 7.215 -0.881
47 2HG LYS 8 2HG LYS 8 2.503 8.726 -1.543
48 1HD LYS 8 1HD LYS 8 2.239 9.663 0.781
49 2HD LYS 8 2HD LYS 8 2.774 8.130 1.479
50 1HE LYS 8 1HE LYS 8 5.031 8.385 0.323
51 2HE LYS 8 2HE LYS 8 4.502 9.925 -0.369
52 1HZ LYS 8 1HZ LYS 8 5.764 10.264 1.688
53 2HZ LYS 8 2HZ LYS 8 4.215 10.783 1.917
54 3HZ LYS 8 3HZ LYS 8 4.705 9.348 2.561
55 H LEU 9 H LEU 9 2.279 6.089 -3.454
56 HA LEU 9 HA LEU 9 2.203 3.120 -3.019
57 1HB LEU 9 1HB LEU 9 3.926 4.872 -4.881
58 2HB LEU 9 2HB LEU 9 4.098 3.143 -4.750
59 HG LEU 9 HG LEU 9 1.797 2.746 -5.649
60 1HD1 LEU 9 1HD1 LEU 9 1.674 5.811 -6.076
61 2HD1 LEU 9 2HD1 LEU 9 0.581 4.624 -6.829
62 3HD1 LEU 9 3HD1 LEU 9 0.565 4.836 -5.077
63 1HD2 LEU 9 1HD2 LEU 9 3.605 4.494 -7.430
64 2HD2 LEU 9 2HD2 LEU 9 3.801 2.750 -7.130
65 3HD2 LEU 9 3HD2 LEU 9 2.368 3.340 -7.987
66 H ILE 10 H ILE 10 2.742 3.176 -0.812
67 HA ILE 10 HA ILE 10 5.700 2.735 -0.315
68 HB ILE 10 HB ILE 10 5.402 3.831 1.998
69 1HG1 ILE 10 1HG1 ILE 10 4.073 6.004 2.043
70 2HG1 ILE 10 2HG1 ILE 10 3.162 5.451 0.654
71 1HG2 ILE 10 1HG2 ILE 10 6.311 5.973 1.228
72 2HG2 ILE 10 2HG2 ILE 10 6.941 4.663 0.219
73 3HG2 ILE 10 3HG2 ILE 10 5.653 5.720 -0.405
74 1HD1 ILE 10 1HD1 ILE 10 3.226 4.039 3.410
75 2HD1 ILE 10 2HD1 ILE 10 1.958 5.148 2.844
76 3HD1 ILE 10 3HD1 ILE 10 2.182 3.586 2.032
77 1HN DNP 11 H DNP 11 4.481 0.648 -0.862
78 HA DNP 11 HA DNP 11 3.299 -0.622 1.681
79 1HB DNP 11 1HB DNP 11 2.915 -1.484 -1.216
80 2HB DNP 11 2HB DNP 11 2.273 -2.296 0.191
81 3HG DNP 11 HG DNP 11 0.974 -0.133 -1.173
82 H THR 12 H THR 12 5.758 -0.839 2.398
83 HA THR 12 HA THR 12 7.435 -2.733 1.115
84 HB THR 12 HB THR 12 8.171 -1.061 2.755
85 HG1 THR 12 1HG THR 12 9.665 -2.460 3.754
86 1HG2 THR 12 1HG2 THR 12 7.197 -2.952 4.998
87 2HG2 THR 12 2HG2 THR 12 8.192 -1.491 5.196
88 3HG2 THR 12 3HG2 THR 12 6.508 -1.348 4.646
89 H THR 13 H THR 13 4.730 -3.556 3.154
90 HA THR 13 HA THR 13 5.243 -6.463 2.673
91 HB THR 13 HB THR 13 6.437 -6.132 4.817
92 HG1 THR 13 1HG THR 13 5.375 -7.887 5.808
93 1HG2 THR 13 1HG2 THR 13 3.696 -5.679 6.173
94 2HG2 THR 13 2HG2 THR 13 5.252 -5.950 6.985
95 3HG2 THR 13 3HG2 THR 13 4.992 -4.458 6.055
96 H ALA 14 H ALA 14 3.434 -7.637 2.457
97 HA ALA 14 HA ALA 14 0.862 -6.144 2.126
98 1HB ALA 14 1HB ALA 14 1.506 -9.095 1.535
99 2HB ALA 14 2HB ALA 14 0.026 -8.224 1.068
100 3HB ALA 14 3HB ALA 14 1.586 -7.741 0.378
101 HXT ALA 14 HC ALA 14 0.135 -5.650 3.951
Start of MODEL 20
1 1H ACE 1 1H1 ACE 1 0.054 2.051 10.232
2 2H ACE 1 2H1 ACE 1 -1.438 1.088 10.455
3 3H ACE 1 3H1 ACE 1 0.158 0.308 10.578
4 H ILE 2 H ILE 2 -1.488 2.451 8.299
5 HA ILE 2 HA ILE 2 -0.810 0.556 5.986
6 HB ILE 2 HB ILE 2 -3.219 2.388 6.141
7 1HG1 ILE 2 1HG1 ILE 2 -3.622 0.423 7.557
8 2HG1 ILE 2 2HG1 ILE 2 -4.626 0.334 6.133
9 1HG2 ILE 2 1HG2 ILE 2 -2.568 2.326 3.797
10 2HG2 ILE 2 2HG2 ILE 2 -2.443 0.555 3.817
11 3HG2 ILE 2 3HG2 ILE 2 -4.025 1.347 4.003
12 1HD1 ILE 2 1HD1 ILE 2 -3.687 -1.914 6.670
13 2HD1 ILE 2 2HD1 ILE 2 -3.016 -1.383 5.113
14 3HD1 ILE 2 3HD1 ILE 2 -2.025 -1.297 6.586
15 H TRP 3 H TRP 3 0.160 1.304 4.361
16 HA TRP 3 HA TRP 3 1.636 3.875 4.479
17 1HB TRP 3 1HB TRP 3 1.746 1.842 2.207
18 2HB TRP 3 2HB TRP 3 2.804 3.223 2.379
19 HD1 TRP 3 HD TRP 3 2.801 -0.385 3.060
20 HE1 TRP 3 1HE TRP 3 4.683 -1.169 4.724
21 HE3 TRP 3 3HE TRP 3 3.969 4.263 4.834
22 HZ2 TRP 3 2HZ TRP 3 6.393 0.229 6.542
23 HZ3 TRP 3 3HZ TRP 3 5.748 4.476 6.535
24 HH2 TRP 3 HH TRP 3 6.942 2.493 7.377
25 H GLY 4 H GLY 4 -0.436 2.763 1.897
26 1HA GLY 4 1HA GLY 4 -1.903 5.342 1.613
27 2HA GLY 4 2HA GLY 4 -0.583 5.290 0.459
28 H GLU 5 H GLU 5 -3.563 3.432 1.446
29 HA GLU 5 HA GLU 5 -3.493 1.883 -1.103
30 1HB GLU 5 1HB GLU 5 -4.885 1.539 1.459
31 2HB GLU 5 2HB GLU 5 -6.104 1.646 0.258
32 1HG GLU 5 1HG GLU 5 -5.829 -0.499 -0.213
33 2HG GLU 5 2HG GLU 5 -4.353 -0.141 -1.050
34 H SER 6 H SER 6 -3.652 3.282 -2.775
35 HA SER 6 HA SER 6 -6.386 4.219 -3.523
36 1HB SER 6 1HB SER 6 -5.599 6.183 -2.133
37 2HB SER 6 2HB SER 6 -4.201 6.385 -3.191
38 HG SER 6 HG SER 6 -6.952 6.528 -3.912
39 H GLY 7 H GLY 7 -6.052 2.704 -5.154
40 1HA GLY 7 1HA GLY 7 -5.731 2.401 -7.562
41 2HA GLY 7 2HA GLY 7 -4.591 3.727 -7.619
42 H LYS 8 H LYS 8 -2.497 3.264 -6.396
43 HA LYS 8 HA LYS 8 -1.259 0.778 -7.513
44 1HB LYS 8 1HB LYS 8 -0.054 3.048 -5.796
45 2HB LYS 8 2HB LYS 8 0.872 1.692 -6.418
46 1HG LYS 8 1HG LYS 8 0.318 2.334 -8.787
47 2HG LYS 8 2HG LYS 8 -0.613 3.715 -8.203
48 1HD LYS 8 1HD LYS 8 1.462 4.646 -7.082
49 2HD LYS 8 2HD LYS 8 2.399 3.271 -7.677
50 1HE LYS 8 1HE LYS 8 1.876 3.951 -10.077
51 2HE LYS 8 2HE LYS 8 0.934 5.326 -9.482
52 1HZ LYS 8 1HZ LYS 8 3.851 4.900 -8.963
53 2HZ LYS 8 2HZ LYS 8 3.215 5.986 -10.029
54 3HZ LYS 8 3HZ LYS 8 2.974 6.180 -8.409
55 H LEU 9 H LEU 9 -0.427 -0.934 -6.411
56 HA LEU 9 HA LEU 9 -1.628 -1.603 -3.769
57 1HB LEU 9 1HB LEU 9 -1.423 -3.238 -5.710
58 2HB LEU 9 2HB LEU 9 0.307 -3.165 -5.577
59 HG LEU 9 HG LEU 9 -0.395 -3.972 -2.954
60 1HD1 LEU 9 1HD1 LEU 9 -2.829 -4.296 -3.579
61 2HD1 LEU 9 2HD1 LEU 9 -2.348 -5.444 -4.853
62 3HD1 LEU 9 3HD1 LEU 9 -2.045 -5.828 -3.149
63 1HD2 LEU 9 1HD2 LEU 9 0.413 -6.223 -3.619
64 2HD2 LEU 9 2HD2 LEU 9 0.236 -5.811 -5.344
65 3HD2 LEU 9 3HD2 LEU 9 1.425 -4.953 -4.332
66 H ILE 10 H ILE 10 -0.728 -0.258 -2.288
67 HA ILE 10 HA ILE 10 1.959 -1.034 -1.193
68 HB ILE 10 HB ILE 10 2.717 0.630 -2.640
69 1HG1 ILE 10 1HG1 ILE 10 3.894 2.193 -1.198
70 2HG1 ILE 10 2HG1 ILE 10 2.715 2.022 0.088
71 1HG2 ILE 10 1HG2 ILE 10 0.813 2.760 -1.481
72 2HG2 ILE 10 2HG2 ILE 10 2.081 3.021 -2.699
73 3HG2 ILE 10 3HG2 ILE 10 0.676 2.018 -3.092
74 1HD1 ILE 10 1HD1 ILE 10 4.556 -0.266 -0.881
75 2HD1 ILE 10 2HD1 ILE 10 4.831 0.757 0.560
76 3HD1 ILE 10 3HD1 ILE 10 3.438 -0.340 0.506
77 1HN DNP 11 H DNP 11 0.356 -1.980 0.242
78 HA DNP 11 HA DNP 11 -0.667 -0.014 2.350
79 1HB DNP 11 1HB DNP 11 -1.892 -2.732 1.605
80 2HB DNP 11 2HB DNP 11 -2.433 -1.677 2.907
81 3HG DNP 11 HG DNP 11 -2.310 -0.325 0.232
82 H THR 12 H THR 12 0.753 -3.422 2.433
83 HA THR 12 HA THR 12 1.862 -2.625 5.154
84 HB THR 12 HB THR 12 1.474 -4.924 6.034
85 HG1 THR 12 1HG THR 12 -0.280 -6.059 5.047
86 1HG2 THR 12 1HG2 THR 12 -0.054 -3.053 6.742
87 2HG2 THR 12 2HG2 THR 12 -1.158 -3.453 5.403
88 3HG2 THR 12 3HG2 THR 12 -0.882 -4.627 6.712
89 H THR 13 H THR 13 2.159 -5.638 3.224
90 HA THR 13 HA THR 13 5.177 -5.233 3.253
91 HB THR 13 HB THR 13 5.329 -7.576 2.352
92 HG1 THR 13 1HG THR 13 2.648 -7.811 3.180
93 1HG2 THR 13 1HG2 THR 13 5.678 -7.162 4.788
94 2HG2 THR 13 2HG2 THR 13 3.932 -7.345 5.090
95 3HG2 THR 13 3HG2 THR 13 4.889 -8.725 4.500
96 H ALA 14 H ALA 14 2.895 -6.362 0.689
97 HA ALA 14 HA ALA 14 4.716 -5.214 -1.425
98 1HB ALA 14 1HB ALA 14 3.191 -6.365 -3.023
99 2HB ALA 14 2HB ALA 14 3.710 -7.477 -1.744
100 3HB ALA 14 3HB ALA 14 2.068 -6.784 -1.707
101 HXT ALA 14 HC ALA 14 3.042 -2.464 -2.505